N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide

C23H27N3O2S2 — CID 95830851

IUPACN,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ncsc1C(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)C)sc2ccccc12
InChIInChI=1S/C23H27N3O2S2/c1-15-20(29-14-24-15)23(28)26-12-8-4-5-9-16(26)13-18-17-10-6-7-11-19(17)30-21(18)22(27)25(2)3/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyBFLWOYPFHDFNSW-INIZCTEOSA-N
MW441.62 g/mol
LogP5.00
Rot. Bonds4

About N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide

N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830851) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830851
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC NameN,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ncsc1C(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)C)sc2ccccc12
InChIInChI=1S/C23H27N3O2S2/c1-15-20(29-14-24-15)23(28)26-12-8-4-5-9-16(26)13-18-17-10-6-7-11-19(17)30-21(18)22(27)25(2)3/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyBFLWOYPFHDFNSW-INIZCTEOSA-N
XLogP5.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259928
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433
N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830557
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830658
3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110260121
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
(4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95327696
3-[[(2S)-1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830410

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830851) is N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide is Cc1ncsc1C(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)C)sc2ccccc12.
What is the InChIKey of N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BFLWOYPFHDFNSW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-15-20(29-14-24-15)23(28)26-12-8-4-5-9-16(26)13-18-17-10-6-7-11-19(17)30-21(18)22(27)25(2)3/h6-7,10-11,14,16H,4-5,8-9,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).