(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

C25H27N5O2S — CID 11993640

IUPAC(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
SMILESCc1cn(CCC(=O)N2CCc3c(sc(NC(=O)C[C@H](C)c4ccccc4)c3C#N)C2)cn1
InChIInChI=1S/C25H27N5O2S/c1-17(19-6-4-3-5-7-19)12-23(31)28-25-21(13-26)20-8-11-30(15-22(20)33-25)24(32)9-10-29-14-18(2)27-16-29/h3-7,14,16-17H,8-12,15H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyDJRMERNMKCNQHV-KRWDZBQOSA-N
MW461.59 g/mol
LogP4.23
Rot. Bonds7

About (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (PubChem CID 11993640) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
PubChem CID11993640
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
SMILESCc1cn(CCC(=O)N2CCc3c(sc(NC(=O)C[C@H](C)c4ccccc4)c3C#N)C2)cn1
InChIInChI=1S/C25H27N5O2S/c1-17(19-6-4-3-5-7-19)12-23(31)28-25-21(13-26)20-8-11-30(15-22(20)33-25)24(32)9-10-29-14-18(2)27-16-29/h3-7,14,16-17H,8-12,15H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyDJRMERNMKCNQHV-KRWDZBQOSA-N
XLogP4.23
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide with MolForge

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Related Compounds

6-Benzyl-3-[3-(5-methylimidazol-1-yl)propyl]-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
CID 45483826
6-Methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-1,4-dihydrothieno[2,3-d]pyrimidine-2-thione
CID 45483832
1-(2-methoxyethyl)-5-methyl-6-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155553932
1-(1H-imidazol-5-ylmethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155525648
N-benzyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16316177
6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594286
6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594299
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-YL)-2-[(1-ethyl-5-phenylimidazol-2-YL)sulfanyl]acetamide
CID 6486722
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-methylimidazole-4-carboxamide
CID 168269685
3-{8-[2-(Thiophen-2-YL)acetyl]-5H,6H,7H,8H-imidazo[1,2-A]pyrimidin-2-YL}benzonitrile
CID 53183391
3-[8-(3-Methylthiophene-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-A]pyrimidin-2-YL]benzonitrile
CID 53183395
3-{8-[2-(Thiophen-3-YL)acetyl]-5H,6H,7H,8H-imidazo[1,2-A]pyrimidin-2-YL}benzonitrile
CID 53183398

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (CID 11993640) is (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is Cc1cn(CCC(=O)N2CCc3c(sc(NC(=O)C[C@H](C)c4ccccc4)c3C#N)C2)cn1.
What is the InChIKey of (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
The InChIKey is DJRMERNMKCNQHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17(19-6-4-3-5-7-19)12-23(31)28-25-21(13-26)20-8-11-30(15-22(20)33-25)24(32)9-10-29-14-18(2)27-16-29/h3-7,14,16-17H,8-12,15H2,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?
(3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide has a molecular weight of 461.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-cyano-6-[3-(4-methylimidazol-1-yl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 11993640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).