N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide

C28H34N6OS — CID 24819709

IUPACN-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C28H34N6OS/c1-20-9-11-23(12-10-20)25-19-36-28(31-25)33-17-15-32(16-18-33)13-6-14-34-26-8-5-4-7-24(26)30-27(34)21(2)29-22(3)35/h4-5,7-12,19,21H,6,13-18H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeyBJLFZPJCONAEEO-NRFANRHFSA-N
MW502.69 g/mol
LogP4.88
Rot. Bonds8

About N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide

N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 24819709) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide
PubChem CID24819709
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC NameN-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C28H34N6OS/c1-20-9-11-23(12-10-20)25-19-36-28(31-25)33-17-15-32(16-18-33)13-6-14-34-26-8-5-4-7-24(26)30-27(34)21(2)29-22(3)35/h4-5,7-12,19,21H,6,13-18H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeyBJLFZPJCONAEEO-NRFANRHFSA-N
XLogP4.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide (CID 24819709) is N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide is CC(=O)N[C@@H](C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1.
What is the InChIKey of N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide?
The InChIKey is BJLFZPJCONAEEO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-20-9-11-23(12-10-20)25-19-36-28(31-25)33-17-15-32(16-18-33)13-6-14-34-26-8-5-4-7-24(26)30-27(34)21(2)29-22(3)35/h4-5,7-12,19,21H,6,13-18H2,1-3H3,(H,29,35)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide?
N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 502.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[3-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 24819709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).