N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C21H25N5OS — CID 8916888

IUPACN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc([C@@H](C)NC(=O)CSc2nnnn2-c2c(C)cccc2C)cc1C
InChIInChI=1S/C21H25N5OS/c1-13-9-10-18(11-16(13)4)17(5)22-19(27)12-28-21-23-24-25-26(21)20-14(2)7-6-8-15(20)3/h6-11,17H,12H2,1-5H3,(H,22,27)/t17-/m1/s1
InChIKeyISMAEKXCODABEE-QGZVFWFLSA-N
MW395.53 g/mol
LogP3.87
Rot. Bonds6

About N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8916888) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8916888
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc([C@@H](C)NC(=O)CSc2nnnn2-c2c(C)cccc2C)cc1C
InChIInChI=1S/C21H25N5OS/c1-13-9-10-18(11-16(13)4)17(5)22-19(27)12-28-21-23-24-25-26(21)20-14(2)7-6-8-15(20)3/h6-11,17H,12H2,1-5H3,(H,22,27)/t17-/m1/s1
InChIKeyISMAEKXCODABEE-QGZVFWFLSA-N
XLogP3.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7533110
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8860022
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661606
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7856057
N-[(1S)-1-cyclopropylethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917176
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56568359
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8916888) is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc([C@@H](C)NC(=O)CSc2nnnn2-c2c(C)cccc2C)cc1C.
What is the InChIKey of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ISMAEKXCODABEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-9-10-18(11-16(13)4)17(5)22-19(27)12-28-21-23-24-25-26(21)20-14(2)7-6-8-15(20)3/h6-11,17H,12H2,1-5H3,(H,22,27)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 395.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8916888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).