(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide

C20H23N5O2S — CID 33128020

IUPAC(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](Sc2nnnn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H23N5O2S/c1-14(2)18(19(26)21-16-9-11-17(27-3)12-10-16)28-20-22-23-24-25(20)13-15-7-5-4-6-8-15/h4-12,14,18H,13H2,1-3H3,(H,21,26)/t18-/m0/s1
InChIKeyLNPRSLQSRLAAEZ-SFHVURJKSA-N
MW397.50 g/mol
LogP3.49
Rot. Bonds8

About (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide

(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 33128020) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID33128020
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](Sc2nnnn2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H23N5O2S/c1-14(2)18(19(26)21-16-9-11-17(27-3)12-10-16)28-20-22-23-24-25(20)13-15-7-5-4-6-8-15/h4-12,14,18H,13H2,1-3H3,(H,21,26)/t18-/m0/s1
InChIKeyLNPRSLQSRLAAEZ-SFHVURJKSA-N
XLogP3.49
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 46658810
(2S)-N-cyclopropyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 26387733
N-[2-(difluoromethoxy)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 24519891
N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458300
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46639941
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41210331
N-cyclohexyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 46640192
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 24520232
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide (CID 33128020) is (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)[C@@H](Sc2nnnn2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is LNPRSLQSRLAAEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14(2)18(19(26)21-16-9-11-17(27-3)12-10-16)28-20-22-23-24-25(20)13-15-7-5-4-6-8-15/h4-12,14,18H,13H2,1-3H3,(H,21,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 397.50 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 33128020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).