N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H24N2OS — CID 104974435

IUPACN-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)CCCC2)C1CCCNCC1
InChIInChI=1S/C16H24N2OS/c1-18(13-6-4-9-17-10-8-13)16(19)15-11-12-5-2-3-7-14(12)20-15/h11,13,17H,2-10H2,1H3
InChIKeySEGGVVUKVQVWGD-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.84
Rot. Bonds2

About N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 104974435) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID104974435
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)CCCC2)C1CCCNCC1
InChIInChI=1S/C16H24N2OS/c1-18(13-6-4-9-17-10-8-13)16(19)15-11-12-5-2-3-7-14(12)20-15/h11,13,17H,2-10H2,1H3
InChIKeySEGGVVUKVQVWGD-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-piperidin-4-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119442107
N-methyl-N-piperidin-4-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride
CID 119442040
N-(4-aminocyclohexyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 79112974
N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide
CID 104974496
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 40819551
N-propyl-N-pyrrolidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63300923
N-(azepan-4-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 104974562
N-methyl-N-piperidin-4-yl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 119442212
N,4,5-trimethyl-N-piperidin-3-ylthiophene-2-carboxamide
CID 65239377
N-piperidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119425525
N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63394701
3-N-(azepan-4-yl)-3-N-methylbenzene-1,3-dicarboxamide
CID 104974741

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 104974435) is N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN(C(=O)c1cc2c(s1)CCCC2)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SEGGVVUKVQVWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-18(13-6-4-9-17-10-8-13)16(19)15-11-12-5-2-3-7-14(12)20-15/h11,13,17H,2-10H2,1H3.
What are the key properties of N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 292.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 104974435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).