1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H34F2N4O3S — CID 10167108

IUPAC1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C31H34F2N4O3S/c1-3-12-37(13-4-2)30(40)22-9-7-8-21(17-22)29(39)34-27(16-20-14-23(32)18-24(33)15-20)28(38)19-41-31-35-25-10-5-6-11-26(25)36-31/h5-11,14-15,17-18,27-28,38H,3-4,12-13,16,19H2,1-2H3,(H,34,39)(H,35,36)/t27-,28+/m0/s1
InChIKeyJMDQKGUZXHWZJX-WUFINQPMSA-N
MW580.70 g/mol
LogP5.60
Rot. Bonds13

About 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10167108) has the molecular formula C31H34F2N4O3S and a molecular weight of 580.70 g/mol. Its IUPAC name is 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10167108
Molecular FormulaC31H34F2N4O3S
Molecular Weight580.70 g/mol
Exact Mass580.23
IUPAC Name1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C31H34F2N4O3S/c1-3-12-37(13-4-2)30(40)22-9-7-8-21(17-22)29(39)34-27(16-20-14-23(32)18-24(33)15-20)28(38)19-41-31-35-25-10-5-6-11-26(25)36-31/h5-11,14-15,17-18,27-28,38H,3-4,12-13,16,19H2,1-2H3,(H,34,39)(H,35,36)/t27-,28+/m0/s1
InChIKeyJMDQKGUZXHWZJX-WUFINQPMSA-N
XLogP5.60
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

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4-(((1H-benzo[d]imidazol-2-yl)thio)methyl)-N-(3-hydroxypropyl)benzamide
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4-[(1H-benzimidazol-2-ylsulfanyl)methyl]-N-(2-hydroxyethyl)benzamide
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CID 44523853
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CID 44523872
[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523873
[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
CID 44523874
[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
CID 44523875
[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523877
[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523878
[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 44523879

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10167108) is 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is JMDQKGUZXHWZJX-WUFINQPMSA-N. The full InChI is InChI=1S/C31H34F2N4O3S/c1-3-12-37(13-4-2)30(40)22-9-7-8-21(17-22)29(39)34-27(16-20-14-23(32)18-24(33)15-20)28(38)19-41-31-35-25-10-5-6-11-26(25)36-31/h5-11,14-15,17-18,27-28,38H,3-4,12-13,16,19H2,1-2H3,(H,34,39)(H,35,36)/t27-,28+/m0/s1.
What are the key properties of 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 580.70 g/mol, XLogP of 5.60, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10167108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).