N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C20H23N5OS — CID 2212912

IUPACN-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(C)(C)c1ccc(NC(=O)CCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C20H23N5OS/c1-20(2,3)15-9-11-16(12-10-15)21-18(26)13-14-27-19-22-23-24-25(19)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,26)
InChIKeyYOJPYTCQQVYTFJ-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.08
Rot. Bonds6

About N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide

N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 2212912) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID2212912
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(C)(C)c1ccc(NC(=O)CCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C20H23N5OS/c1-20(2,3)15-9-11-16(12-10-15)21-18(26)13-14-27-19-22-23-24-25(19)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,26)
InChIKeyYOJPYTCQQVYTFJ-UHFFFAOYSA-N
XLogP4.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 2212912) is N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is CC(C)(C)c1ccc(NC(=O)CCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is YOJPYTCQQVYTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-20(2,3)15-9-11-16(12-10-15)21-18(26)13-14-27-19-22-23-24-25(19)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,26).
What are the key properties of N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 381.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 2212912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).