N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H24N6OS2 — CID 40942301

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)nnc1-c1cccs1
InChIInChI=1S/C21H24N6OS2/c1-4-27-20(16-10-7-11-29-16)25-26-21(27)30-12-17(28)24-18(13(2)3)19-22-14-8-5-6-9-15(14)23-19/h5-11,13,18H,4,12H2,1-3H3,(H,22,23)(H,24,28)/t18-/m1/s1
InChIKeyNFWAXSPUGWVZMX-GOSISDBHSA-N
MW440.60 g/mol
LogP4.51
Rot. Bonds8

About N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40942301) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40942301
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)nnc1-c1cccs1
InChIInChI=1S/C21H24N6OS2/c1-4-27-20(16-10-7-11-29-16)25-26-21(27)30-12-17(28)24-18(13(2)3)19-22-14-8-5-6-9-15(14)23-19/h5-11,13,18H,4,12H2,1-3H3,(H,22,23)(H,24,28)/t18-/m1/s1
InChIKeyNFWAXSPUGWVZMX-GOSISDBHSA-N
XLogP4.51
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
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CID 18097647
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7181909
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 51923975
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336970
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51184324
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121708
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40942301) is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)nnc1-c1cccs1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NFWAXSPUGWVZMX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-4-27-20(16-10-7-11-29-16)25-26-21(27)30-12-17(28)24-18(13(2)3)19-22-14-8-5-6-9-15(14)23-19/h5-11,13,18H,4,12H2,1-3H3,(H,22,23)(H,24,28)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 440.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40942301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).