(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H17F2N5OS — CID 9494023

IUPAC(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2c(F)cccc2F)c1
InChIInChI=1S/C18H17F2N5OS/c1-10-7-8-11(2)15(9-10)25-18(22-23-24-25)27-12(3)17(26)21-16-13(19)5-4-6-14(16)20/h4-9,12H,1-3H3,(H,21,26)/t12-/m0/s1
InChIKeyNSSOBNFWKFNVQQ-LBPRGKRZSA-N
MW389.43 g/mol
LogP3.68
Rot. Bonds5

About (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 9494023) has the molecular formula C18H17F2N5OS and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID9494023
Molecular FormulaC18H17F2N5OS
Molecular Weight389.43 g/mol
Exact Mass389.11
IUPAC Name(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2c(F)cccc2F)c1
InChIInChI=1S/C18H17F2N5OS/c1-10-7-8-11(2)15(9-10)25-18(22-23-24-25)27-12(3)17(26)21-16-13(19)5-4-6-14(16)20/h4-9,12H,1-3H3,(H,21,26)/t12-/m0/s1
InChIKeyNSSOBNFWKFNVQQ-LBPRGKRZSA-N
XLogP3.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
(2S)-N-(2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646697
(2R)-N-(2-fluorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646698
(2S)-N-(3-fluoro-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462531
N-(2,5-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46630197
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001171
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7877873
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 9494023) is (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)Nc2c(F)cccc2F)c1.
What is the InChIKey of (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is NSSOBNFWKFNVQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F2N5OS/c1-10-7-8-11(2)15(9-10)25-18(22-23-24-25)27-12(3)17(26)21-16-13(19)5-4-6-14(16)20/h4-9,12H,1-3H3,(H,21,26)/t12-/m0/s1.
What are the key properties of (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 389.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 9494023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).