N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide

C16H22N6O3S — CID 157013196

IUPACN-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@H]1CC[C@H](C(=O)NCCCn2ccnn2)C[C@@H]1O)c1cscn1
InChIInChI=1S/C16H22N6O3S/c23-14-8-11(15(24)17-4-1-6-22-7-5-19-21-22)2-3-12(14)20-16(25)13-9-26-10-18-13/h5,7,9-12,14,23H,1-4,6,8H2,(H,17,24)(H,20,25)/t11-,12-,14-/m0/s1
InChIKeySFCSGZMBBCBWDM-OBJOEFQTSA-N
MW378.46 g/mol
LogP0.20
Rot. Bonds7

About N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide

N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 157013196) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID157013196
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC NameN-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@H]1CC[C@H](C(=O)NCCCn2ccnn2)C[C@@H]1O)c1cscn1
InChIInChI=1S/C16H22N6O3S/c23-14-8-11(15(24)17-4-1-6-22-7-5-19-21-22)2-3-12(14)20-16(25)13-9-26-10-18-13/h5,7,9-12,14,23H,1-4,6,8H2,(H,17,24)(H,20,25)/t11-,12-,14-/m0/s1
InChIKeySFCSGZMBBCBWDM-OBJOEFQTSA-N
XLogP0.20
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 157013196) is N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide is O=C(N[C@H]1CC[C@H](C(=O)NCCCn2ccnn2)C[C@@H]1O)c1cscn1.
What is the InChIKey of N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SFCSGZMBBCBWDM-OBJOEFQTSA-N. The full InChI is InChI=1S/C16H22N6O3S/c23-14-8-11(15(24)17-4-1-6-22-7-5-19-21-22)2-3-12(14)20-16(25)13-9-26-10-18-13/h5,7,9-12,14,23H,1-4,6,8H2,(H,17,24)(H,20,25)/t11-,12-,14-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157013196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).