2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide

C21H25N5O2S — CID 46658810

IUPAC2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(Sc2nnnn2-c2ccc(C)c(C)c2)C(C)C)cc1
InChIInChI=1S/C21H25N5O2S/c1-13(2)19(20(27)22-16-7-10-18(28-5)11-8-16)29-21-23-24-25-26(21)17-9-6-14(3)15(4)12-17/h6-13,19H,1-5H3,(H,22,27)
InChIKeyNTXMYODSNDWRRZ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.04
Rot. Bonds7

About 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 46658810) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID46658810
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C(Sc2nnnn2-c2ccc(C)c(C)c2)C(C)C)cc1
InChIInChI=1S/C21H25N5O2S/c1-13(2)19(20(27)22-16-7-10-18(28-5)11-8-16)29-21-23-24-25-26(21)17-9-6-14(3)15(4)12-17/h6-13,19H,1-5H3,(H,22,27)
InChIKeyNTXMYODSNDWRRZ-UHFFFAOYSA-N
XLogP4.04
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 33128020
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 9382876
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
N-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500620

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide (CID 46658810) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C(Sc2nnnn2-c2ccc(C)c(C)c2)C(C)C)cc1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is NTXMYODSNDWRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13(2)19(20(27)22-16-7-10-18(28-5)11-8-16)29-21-23-24-25-26(21)17-9-6-14(3)15(4)12-17/h6-13,19H,1-5H3,(H,22,27).
What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide?
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 411.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 46658810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).