N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide

C25H34N4OS — CID 91640796

IUPACN-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
SMILESCC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C25H34N4OS/c1-18(2)23(24-26-20-9-5-6-10-21(20)29(24)19(3)4)27-22(30)17-25(11-15-31-16-12-25)28-13-7-8-14-28/h5-10,13-14,18-19,23H,11-12,15-17H2,1-4H3,(H,27,30)/t23-/m0/s1
InChIKeyDMGWOKSVKWBOFE-QHCPKHFHSA-N
MW438.64 g/mol
LogP5.54
Rot. Bonds7

About N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide

N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide (PubChem CID 91640796) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
PubChem CID91640796
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC NameN-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide
SMILESCC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C25H34N4OS/c1-18(2)23(24-26-20-9-5-6-10-21(20)29(24)19(3)4)27-22(30)17-25(11-15-31-16-12-25)28-13-7-8-14-28/h5-10,13-14,18-19,23H,11-12,15-17H2,1-4H3,(H,27,30)/t23-/m0/s1
InChIKeyDMGWOKSVKWBOFE-QHCPKHFHSA-N
XLogP5.54
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The IUPAC name of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide (CID 91640796) is N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The canonical SMILES for N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide is CC(C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C(C)C.
What is the InChIKey of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
The InChIKey is DMGWOKSVKWBOFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-18(2)23(24-26-20-9-5-6-10-21(20)29(24)19(3)4)27-22(30)17-25(11-15-31-16-12-25)28-13-7-8-14-28/h5-10,13-14,18-19,23H,11-12,15-17H2,1-4H3,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide?
N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide has a molecular weight of 438.64 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-(1-propan-2-ylbenzimidazol-2-yl)propyl]-2-(4-pyrrol-1-ylthian-4-yl)acetamide is sourced from PubChem (CID 91640796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).