(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide

C22H27N5OS — CID 7352243

IUPAC(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c(C)c1
InChIInChI=1S/C22H27N5OS/c1-15-10-13-20(16(2)14-15)27-22(24-25-26-27)29-18(4)21(28)23-17(3)11-12-19-8-6-5-7-9-19/h5-10,13-14,17-18H,11-12H2,1-4H3,(H,23,28)/t17-,18-/m0/s1
InChIKeySMIKCBMDTQGZFH-ROUUACIJSA-N
MW409.56 g/mol
LogP3.90
Rot. Bonds8

About (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide

(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide (PubChem CID 7352243) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
PubChem CID7352243
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c(C)c1
InChIInChI=1S/C22H27N5OS/c1-15-10-13-20(16(2)14-15)27-22(24-25-26-27)29-18(4)21(28)23-17(3)11-12-19-8-6-5-7-9-19/h5-10,13-14,17-18H,11-12H2,1-4H3,(H,23,28)/t17-,18-/m0/s1
InChIKeySMIKCBMDTQGZFH-ROUUACIJSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7534634
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 46677076
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 9002573
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 17392593
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418180
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7987020
ethyl 2-[[(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2393164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide (CID 7352243) is (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide is Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c(C)c1.
What is the InChIKey of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The InChIKey is SMIKCBMDTQGZFH-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15-10-13-20(16(2)14-15)27-22(24-25-26-27)29-18(4)21(28)23-17(3)11-12-19-8-6-5-7-9-19/h5-10,13-14,17-18H,11-12H2,1-4H3,(H,23,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide?
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 7352243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).