1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide

C40H42F2N8O7S4 — CID 167603148

IUPAC1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cn2c(-c3ccc(CN4CCS(=O)(=O)CC4)s3)cccc2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)cn23)s1.O=S1(=O)CCNCC1
InChIInChI=1S/C20H21FN4O3S2.C16H12FN3O2S.C4H9NO2S/c21-15-10-14(15)20(26)23-18-12-25-16(2-1-3-19(25)22-18)17-5-4-13(29-17)11-24-6-8-30(27,28)9-7-24;17-11-6-10(11)16(22)19-14-7-20-12(2-1-3-15(20)18-14)13-5-4-9(8-21)23-13;6-8(7)3-1-5-2-4-8/h1-5,12,14-15H,6-11H2,(H,23,26);1-5,7-8,10-11H,6H2,(H,19,22);5H,1-4H2/t14-,15-;10-,11-;/m00./s1
InChIKeyJZXYRSGIAVDCQD-SBKPSFFESA-N
MW913.09 g/mol
LogP4.77
Rot. Bonds9

About 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide

1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide (PubChem CID 167603148) has the molecular formula C40H42F2N8O7S4 and a molecular weight of 913.09 g/mol. Its IUPAC name is 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
PubChem CID167603148
Molecular FormulaC40H42F2N8O7S4
Molecular Weight913.09 g/mol
Exact Mass912.20
IUPAC Name1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cn2c(-c3ccc(CN4CCS(=O)(=O)CC4)s3)cccc2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)cn23)s1.O=S1(=O)CCNCC1
InChIInChI=1S/C20H21FN4O3S2.C16H12FN3O2S.C4H9NO2S/c21-15-10-14(15)20(26)23-18-12-25-16(2-1-3-19(25)22-18)17-5-4-13(29-17)11-24-6-8-30(27,28)9-7-24;17-11-6-10(11)16(22)19-14-7-20-12(2-1-3-15(20)18-14)13-5-4-9(8-21)23-13;6-8(7)3-1-5-2-4-8/h1-5,12,14-15H,6-11H2,(H,23,26);1-5,7-8,10-11H,6H2,(H,19,22);5H,1-4H2/t14-,15-;10-,11-;/m00./s1
InChIKeyJZXYRSGIAVDCQD-SBKPSFFESA-N
XLogP4.77
TPSA193.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.09
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

4,4-difluoropiperidine;trans-(1R,2S)-N-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 167620380
N-[5-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-fluorophenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-(isocyanomethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide
CID 160674369
N-[5-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluorophenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoroimidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide;N-[6-fluoro-5-[2-fluoro-4-(isocyanomethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide
CID 162253330
N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;1,4-thiazinane 1,1-dioxide
CID 167536963
cis-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-2-fluoro-N-[5-(5-formylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxamide;1,4-thiazinane 1,1-dioxide
CID 167585168
(5-formylthiophen-2-yl)boronic acid;trans-(1R,2S)-N-(5-bromoimidazo[1,2-a]pyridin-2-yl)-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide
CID 167682639

Frequently Asked Questions

What is the IUPAC name of 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide (CID 167603148) is 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide is O=C(Nc1cn2c(-c3ccc(CN4CCS(=O)(=O)CC4)s3)cccc2n1)[C@H]1C[C@@H]1F.O=Cc1ccc(-c2cccc3nc(NC(=O)[C@H]4C[C@@H]4F)cn23)s1.O=S1(=O)CCNCC1.
What is the InChIKey of 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
The InChIKey is JZXYRSGIAVDCQD-SBKPSFFESA-N. The full InChI is InChI=1S/C20H21FN4O3S2.C16H12FN3O2S.C4H9NO2S/c21-15-10-14(15)20(26)23-18-12-25-16(2-1-3-19(25)22-18)17-5-4-13(29-17)11-24-6-8-30(27,28)9-7-24;17-11-6-10(11)16(22)19-14-7-20-12(2-1-3-15(20)18-14)13-5-4-9(8-21)23-13;6-8(7)3-1-5-2-4-8/h1-5,12,14-15H,6-11H2,(H,23,26);1-5,7-8,10-11H,6H2,(H,19,22);5H,1-4H2/t14-,15-;10-,11-;/m00./s1.
What are the key properties of 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide?
1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide has a molecular weight of 913.09 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-thiazinane 1,1-dioxide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-2-fluoro-N-[5-(5-formylthiophen-2-yl)imidazo[1,2-a]pyridin-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167603148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).