9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide

C20H18F2N10OS — CID 166812340

IUPAC9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide
SMILESCc1cnc(-c2cnc3n2C=C(C(=O)N[C@@H](C)c2ncn[nH]2)C=CC3n2nncc2C(F)F)s1
InChIInChI=1S/C20H18F2N10OS/c1-10-5-24-20(34-10)15-6-23-18-13(32-14(16(21)22)7-26-30-32)4-3-12(8-31(15)18)19(33)28-11(2)17-25-9-27-29-17/h3-9,11,13,16H,1-2H3,(H,28,33)(H,25,27,29)/t11-,13?/m0/s1
InChIKeyGOAYZROXAWSXGO-AMGKYWFPSA-N
MW484.50 g/mol
LogP2.84
Rot. Bonds6

About 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide

9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide (PubChem CID 166812340) has the molecular formula C20H18F2N10OS and a molecular weight of 484.50 g/mol. Its IUPAC name is 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide.

Molecular Properties

Compound Name9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide
PubChem CID166812340
Molecular FormulaC20H18F2N10OS
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide
SMILESCc1cnc(-c2cnc3n2C=C(C(=O)N[C@@H](C)c2ncn[nH]2)C=CC3n2nncc2C(F)F)s1
InChIInChI=1S/C20H18F2N10OS/c1-10-5-24-20(34-10)15-6-23-18-13(32-14(16(21)22)7-26-30-32)4-3-12(8-31(15)18)19(33)28-11(2)17-25-9-27-29-17/h3-9,11,13,16H,1-2H3,(H,28,33)(H,25,27,29)/t11-,13?/m0/s1
InChIKeyGOAYZROXAWSXGO-AMGKYWFPSA-N
XLogP2.84
TPSA132.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide?
The IUPAC name of 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide (CID 166812340) is 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide.
What is the SMILES notation for 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide?
The canonical SMILES for 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide is Cc1cnc(-c2cnc3n2C=C(C(=O)N[C@@H](C)c2ncn[nH]2)C=CC3n2nncc2C(F)F)s1.
What is the InChIKey of 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide?
The InChIKey is GOAYZROXAWSXGO-AMGKYWFPSA-N. The full InChI is InChI=1S/C20H18F2N10OS/c1-10-5-24-20(34-10)15-6-23-18-13(32-14(16(21)22)7-26-30-32)4-3-12(8-31(15)18)19(33)28-11(2)17-25-9-27-29-17/h3-9,11,13,16H,1-2H3,(H,28,33)(H,25,27,29)/t11-,13?/m0/s1.
What are the key properties of 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide?
9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(difluoromethyl)triazol-1-yl]-3-(5-methyl-1,3-thiazol-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-9H-imidazo[1,2-a]azepine-6-carboxamide is sourced from PubChem (CID 166812340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).