N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide

C20H23N5OS — CID 46658757

IUPACN-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1cccc(C)c1C)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5OS/c1-4-18(19(26)21-13-16-10-6-5-7-11-16)27-20-22-23-24-25(20)17-12-8-9-14(2)15(17)3/h5-12,18H,4,13H2,1-3H3,(H,21,26)
InChIKeyPPQNEJKVBOCXCH-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.47
Rot. Bonds7

About N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide

N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide (PubChem CID 46658757) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide
PubChem CID46658757
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1cccc(C)c1C)C(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5OS/c1-4-18(19(26)21-13-16-10-6-5-7-11-16)27-20-22-23-24-25(20)17-12-8-9-14(2)15(17)3/h5-12,18H,4,13H2,1-3H3,(H,21,26)
InChIKeyPPQNEJKVBOCXCH-UHFFFAOYSA-N
XLogP3.47
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 8797973
(2S)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 8799309
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481
N-benzyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 46666590
N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 46658516
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2R)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497224
(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497225
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8799080

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide?
The IUPAC name of N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide (CID 46658757) is N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide.
What is the SMILES notation for N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide?
The canonical SMILES for N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide is CCC(Sc1nnnn1-c1cccc(C)c1C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide?
The InChIKey is PPQNEJKVBOCXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-18(19(26)21-13-16-10-6-5-7-11-16)27-20-22-23-24-25(20)17-12-8-9-14(2)15(17)3/h5-12,18H,4,13H2,1-3H3,(H,21,26).
What are the key properties of N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide?
N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide has a molecular weight of 381.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylbutanamide is sourced from PubChem (CID 46658757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).