(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide

C22H27N5OS — CID 8725573

IUPAC(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C22H27N5OS/c1-5-18(19-9-7-6-8-10-19)14-23-21(28)17(4)29-22-24-25-26-27(22)20-12-11-15(2)16(3)13-20/h6-13,17-18H,5,14H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyNYMJVQGGIQSBOC-MSOLQXFVSA-N
MW409.56 g/mol
LogP4.07
Rot. Bonds8

About (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide

(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 8725573) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID8725573
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C22H27N5OS/c1-5-18(19-9-7-6-8-10-19)14-23-21(28)17(4)29-22-24-25-26-27(22)20-12-11-15(2)16(3)13-20/h6-13,17-18H,5,14H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyNYMJVQGGIQSBOC-MSOLQXFVSA-N
XLogP4.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7534634
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
N-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500620
1-(3,4-dimethylphenyl)-5-(1-phenylethylsulfanyl)tetrazole
CID 84888464
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 9382876
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 9002573
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210281
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8509475
(2S)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382921
(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2R)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382922

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide (CID 8725573) is (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is NYMJVQGGIQSBOC-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-5-18(19-9-7-6-8-10-19)14-23-21(28)17(4)29-22-24-25-26-27(22)20-12-11-15(2)16(3)13-20/h6-13,17-18H,5,14H2,1-4H3,(H,23,28)/t17-,18+/m1/s1.
What are the key properties of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide?
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8725573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).