N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide

C26H26FN3O2S2 — CID 135189527

IUPACN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
SMILESCSc1ccc(-c2ccc3c(F)c(C(=O)NC(CC(C)C)C(=O)NC4(C#N)CC4)sc3c2)cc1
InChIInChI=1S/C26H26FN3O2S2/c1-15(2)12-20(24(31)30-26(14-28)10-11-26)29-25(32)23-22(27)19-9-6-17(13-21(19)34-23)16-4-7-18(33-3)8-5-16/h4-9,13,15,20H,10-12H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyWFQUGCYCCFOIAJ-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.75
Rot. Bonds8

About N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide

N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 135189527) has the molecular formula C26H26FN3O2S2 and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID135189527
Molecular FormulaC26H26FN3O2S2
Molecular Weight495.65 g/mol
Exact Mass495.15
IUPAC NameN-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
SMILESCSc1ccc(-c2ccc3c(F)c(C(=O)NC(CC(C)C)C(=O)NC4(C#N)CC4)sc3c2)cc1
InChIInChI=1S/C26H26FN3O2S2/c1-15(2)12-20(24(31)30-26(14-28)10-11-26)29-25(32)23-22(27)19-9-6-17(13-21(19)34-23)16-4-7-18(33-3)8-5-16/h4-9,13,15,20H,10-12H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyWFQUGCYCCFOIAJ-UHFFFAOYSA-N
XLogP5.75
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 145267192
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
[7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate
CID 175300377
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-4-[2-(piperidin-4-ylamino)-1,3-thiazol-4-yl]benzamide
CID 10227680
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 69178361
N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-6-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1-benzofuran-2-carboxamide
CID 159023999
(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298518

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide (CID 135189527) is N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide is CSc1ccc(-c2ccc3c(F)c(C(=O)NC(CC(C)C)C(=O)NC4(C#N)CC4)sc3c2)cc1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WFQUGCYCCFOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S2/c1-15(2)12-20(24(31)30-26(14-28)10-11-26)29-25(32)23-22(27)19-9-6-17(13-21(19)34-23)16-4-7-18(33-3)8-5-16/h4-9,13,15,20H,10-12H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-3-fluoro-6-(4-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135189527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).