N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide

C22H23N5OS — CID 2998406

IUPACN-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1cccs1
InChIInChI=1S/C22H23N5OS/c28-22(19-9-6-12-29-19)24-18(13-15-14-23-17-8-4-3-7-16(15)17)21-26-25-20-10-2-1-5-11-27(20)21/h3-4,6-9,12,14,18,23H,1-2,5,10-11,13H2,(H,24,28)
InChIKeyCNBSRHBQTKUNMD-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.26
Rot. Bonds5

About N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide

N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 2998406) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID2998406
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1cccs1
InChIInChI=1S/C22H23N5OS/c28-22(19-9-6-12-29-19)24-18(13-15-14-23-17-8-4-3-7-16(15)17)21-26-25-20-10-2-1-5-11-27(20)21/h3-4,6-9,12,14,18,23H,1-2,5,10-11,13H2,(H,24,28)
InChIKeyCNBSRHBQTKUNMD-UHFFFAOYSA-N
XLogP4.26
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-2-(1H-indol-3-yl)-1-[5-(2-phenylethyl)-4-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
CID 16113473
(R)-N-(2-(1H-indol-3-yl)-1-(5-phenethyl-4-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16203236
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-7-thiophen-3-yl-1H-indole-2-carboxamide
CID 155671001
2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(1H-indol-3-yl)ethanone
CID 1255215
3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 3627377
3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524107
7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1045799
N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 4101282
1-(1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 16324513
N-(1H-imidazol-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)acetamide
CID 137659623
N-{1-[3-(Thiophen-2-YL)-1H-pyrazol-5-YL]pyrrolidin-3-YL}-1H-indole-4-carboxamide
CID 91888145
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]thiophene-2-carboxamide
CID 169552563

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide (CID 2998406) is N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide is O=C(NC(Cc1c[nH]c2ccccc12)c1nnc2n1CCCCC2)c1cccs1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is CNBSRHBQTKUNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c28-22(19-9-6-12-29-19)24-18(13-15-14-23-17-8-4-3-7-16(15)17)21-26-25-20-10-2-1-5-11-27(20)21/h3-4,6-9,12,14,18,23H,1-2,5,10-11,13H2,(H,24,28).
What are the key properties of N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide?
N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2998406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).