N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide

C24H29FN4O4S — CID 122488666

IUPACN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccccn1
InChIInChI=1S/C24H29FN4O4S/c25-18-8-6-17(7-9-18)19-16-22(19)27-11-3-5-21(28-23(30)20-4-1-2-10-26-20)24(31)29-12-14-34(32,33)15-13-29/h1-2,4,6-10,19,21-22,27H,3,5,11-16H2,(H,28,30)/t19-,21-,22+/m0/s1
InChIKeyZPCISEQRYCLWDA-ILWGZMRPSA-N
MW488.59 g/mol
LogP1.50
Rot. Bonds9

About N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide (PubChem CID 122488666) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide
PubChem CID122488666
Molecular FormulaC24H29FN4O4S
Molecular Weight488.59 g/mol
Exact Mass488.19
IUPAC NameN-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccccn1
InChIInChI=1S/C24H29FN4O4S/c25-18-8-6-17(7-9-18)19-16-22(19)27-11-3-5-21(28-23(30)20-4-1-2-10-26-20)24(31)29-12-14-34(32,33)15-13-29/h1-2,4,6-10,19,21-22,27H,3,5,11-16H2,(H,28,30)/t19-,21-,22+/m0/s1
InChIKeyZPCISEQRYCLWDA-ILWGZMRPSA-N
XLogP1.50
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 90055863
N-[2-(1-benzylpiperidin-4-yl)ethyl]pyridine-2-carboxamide dihydrochloride
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N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-2-carboxamide;hydrochloride
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CID 44589934
(3R)-3-amino-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70682494
N-[3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-methyl-5-methylsulfonyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126733555
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CID 126733763
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 66562666
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 66562667
5-Cyano-pyridine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562670
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 66562961

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide (CID 122488666) is N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCS(=O)(=O)CC1)c1ccccn1.
What is the InChIKey of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide?
The InChIKey is ZPCISEQRYCLWDA-ILWGZMRPSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c25-18-8-6-17(7-9-18)19-16-22(19)27-11-3-5-21(28-23(30)20-4-1-2-10-26-20)24(31)29-12-14-34(32,33)15-13-29/h1-2,4,6-10,19,21-22,27H,3,5,11-16H2,(H,28,30)/t19-,21-,22+/m0/s1.
What are the key properties of N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122488666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).