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

C18H18FN5OS — CID 7877974

IUPAC(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FN5OS/c1-11-4-5-12(2)16(10-11)24-18(21-22-23-24)26-13(3)17(25)20-15-8-6-14(19)7-9-15/h4-10,13H,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeyAPNQIYQTJPYSIP-ZDUSSCGKSA-N
MW371.44 g/mol
LogP3.54
Rot. Bonds5

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

(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide (PubChem CID 7877974) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
PubChem CID7877974
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FN5OS/c1-11-4-5-12(2)16(10-11)24-18(21-22-23-24)26-13(3)17(25)20-15-8-6-14(19)7-9-15/h4-10,13H,1-3H3,(H,20,25)/t13-/m0/s1
InChIKeyAPNQIYQTJPYSIP-ZDUSSCGKSA-N
XLogP3.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
(2S)-N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7449265
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9494023
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171
(2S)-N-(3-fluoro-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462531
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 9329282
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 18207981
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7877873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide (CID 7877974) is (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide is Cc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
The InChIKey is APNQIYQTJPYSIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-11-4-5-12(2)16(10-11)24-18(21-22-23-24)26-13(3)17(25)20-15-8-6-14(19)7-9-15/h4-10,13H,1-3H3,(H,20,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide?
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide has a molecular weight of 371.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7877974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).