N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C23H27N5OS — CID 8798935

IUPACN-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c1C
InChIInChI=1S/C23H27N5OS/c1-16-8-7-11-21(17(16)2)28-23(24-25-26-28)30-15-22(29)27(18(3)20-12-13-20)14-19-9-5-4-6-10-19/h4-11,18,20H,12-15H2,1-3H3/t18-/m0/s1
InChIKeyXEWLZZBVCTWDOT-SFHVURJKSA-N
MW421.57 g/mol
LogP4.20
Rot. Bonds8

About N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8798935) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8798935
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c1C
InChIInChI=1S/C23H27N5OS/c1-16-8-7-11-21(17(16)2)28-23(24-25-26-28)30-15-22(29)27(18(3)20-12-13-20)14-19-9-5-4-6-10-19/h4-11,18,20H,12-15H2,1-3H3/t18-/m0/s1
InChIKeyXEWLZZBVCTWDOT-SFHVURJKSA-N
XLogP4.20
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693500
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25408666
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669878
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51215753
N-benzyl-N-(1-cyclopropylethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24559269
N-benzyl-N-(1-cyclopropylethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 55399369
N-benzyl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 2610178
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37285792
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9205950
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 56560718

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8798935) is N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)c1C.
What is the InChIKey of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is XEWLZZBVCTWDOT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-16-8-7-11-21(17(16)2)28-23(24-25-26-28)30-15-22(29)27(18(3)20-12-13-20)14-19-9-5-4-6-10-19/h4-11,18,20H,12-15H2,1-3H3/t18-/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 421.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8798935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).