2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C16H19N3OS — CID 843554

IUPAC2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)NCc1cccnc1)CCCCC2
InChIInChI=1S/C16H19N3OS/c17-15-14(12-6-2-1-3-7-13(12)21-15)16(20)19-10-11-5-4-8-18-9-11/h4-5,8-9H,1-3,6-7,10,17H2,(H,19,20)
InChIKeyFXIDHWUPXWXSQG-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.92
Rot. Bonds3

About 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 843554) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID843554
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)NCc1cccnc1)CCCCC2
InChIInChI=1S/C16H19N3OS/c17-15-14(12-6-2-1-3-7-13(12)21-15)16(20)19-10-11-5-4-8-18-9-11/h4-5,8-9H,1-3,6-7,10,17H2,(H,19,20)
InChIKeyFXIDHWUPXWXSQG-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22133057
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
CID 66603691
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
2-amino-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 82171914
N-(pyridin-3-ylmethyl)-2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3335708
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333014
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 843554) is 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Nc1sc2c(c1C(=O)NCc1cccnc1)CCCCC2.
What is the InChIKey of 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is FXIDHWUPXWXSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-15-14(12-6-2-1-3-7-13(12)21-15)16(20)19-10-11-5-4-8-18-9-11/h4-5,8-9H,1-3,6-7,10,17H2,(H,19,20).
What are the key properties of 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 843554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).