N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C18H22F3N5O4S — CID 155823414

IUPACN-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-20-6-4-18-15(20)16(22)19-11-9-21(10-13-17-5-8-24-13)12-3-2-7-23-14(11)12;3-2(4,5)1(6)7/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3,(H,19,22);(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyKIQSETHPRLINBV-UHQOWUJDSA-N
MW461.47 g/mol
LogP1.67
Rot. Bonds4

About N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823414) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155823414
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC NameN-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2S.C2HF3O2/c1-20-6-4-18-15(20)16(22)19-11-9-21(10-13-17-5-8-24-13)12-3-2-7-23-14(11)12;3-2(4,5)1(6)7/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3,(H,19,22);(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyKIQSETHPRLINBV-UHQOWUJDSA-N
XLogP1.67
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155823414) is N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KIQSETHPRLINBV-UHQOWUJDSA-N. The full InChI is InChI=1S/C16H21N5O2S.C2HF3O2/c1-20-6-4-18-15(20)16(22)19-11-9-21(10-13-17-5-8-24-13)12-3-2-7-23-14(11)12;3-2(4,5)1(6)7/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3,(H,19,22);(H,6,7)/t11-,12+,14+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).