(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C19H20ClN5O2S — CID 9493741

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnnn2-c2ccc(C)cc2C)cc1Cl
InChIInChI=1S/C19H20ClN5O2S/c1-11-5-7-16(12(2)9-11)25-19(22-23-24-25)28-13(3)18(26)21-14-6-8-17(27-4)15(20)10-14/h5-10,13H,1-4H3,(H,21,26)/t13-/m0/s1
InChIKeyIAOVVGIGZXAYOT-ZDUSSCGKSA-N
MW417.92 g/mol
LogP4.06
Rot. Bonds6

About (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 9493741) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID9493741
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnnn2-c2ccc(C)cc2C)cc1Cl
InChIInChI=1S/C19H20ClN5O2S/c1-11-5-7-16(12(2)9-11)25-19(22-23-24-25)28-13(3)18(26)21-14-6-8-17(27-4)15(20)10-14/h5-10,13H,1-4H3,(H,21,26)/t13-/m0/s1
InChIKeyIAOVVGIGZXAYOT-ZDUSSCGKSA-N
XLogP4.06
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 9329282
(2S)-N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7449265
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418180
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7877873
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42973075
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 7743521
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 9493741) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(NC(=O)[C@H](C)Sc2nnnn2-c2ccc(C)cc2C)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is IAOVVGIGZXAYOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-11-5-7-16(12(2)9-11)25-19(22-23-24-25)28-13(3)18(26)21-14-6-8-17(27-4)15(20)10-14/h5-10,13H,1-4H3,(H,21,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 417.92 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 9493741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).