N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide

C18H24N6OS — CID 123834870

IUPACN-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESC/N=C/C1(n2cc(C(NC(=O)c3cscn3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C18H24N6OS/c1-19-11-18(7-8-18)24-9-14(22-23-24)16(13-5-3-2-4-6-13)21-17(25)15-10-26-12-20-15/h9-13,16H,2-8H2,1H3,(H,21,25)/b19-11+
InChIKeyPNKLOEVPTHBSKJ-YBFXNURJSA-N
MW372.50 g/mol
LogP2.98
Rot. Bonds6

About N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide

N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 123834870) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID123834870
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC NameN-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESC/N=C/C1(n2cc(C(NC(=O)c3cscn3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C18H24N6OS/c1-19-11-18(7-8-18)24-9-14(22-23-24)16(13-5-3-2-4-6-13)21-17(25)15-10-26-12-20-15/h9-13,16H,2-8H2,1H3,(H,21,25)/b19-11+
InChIKeyPNKLOEVPTHBSKJ-YBFXNURJSA-N
XLogP2.98
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide (CID 123834870) is N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide is C/N=C/C1(n2cc(C(NC(=O)c3cscn3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PNKLOEVPTHBSKJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-19-11-18(7-8-18)24-9-14(22-23-24)16(13-5-3-2-4-6-13)21-17(25)15-10-26-12-20-15/h9-13,16H,2-8H2,1H3,(H,21,25)/b19-11+.
What are the key properties of N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 372.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl-[1-[1-(methyliminomethyl)cyclopropyl]triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123834870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).