N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C23H29N5OS — CID 2212601

IUPACN-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29N5OS/c1-22(2,3)16-12-17(23(4,5)6)14-18(13-16)24-20(29)15-30-21-25-26-27-28(21)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,24,29)
InChIKeySCXIBUWOBRPUCE-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.99
Rot. Bonds5

About N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2212601) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID2212601
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H29N5OS/c1-22(2,3)16-12-17(23(4,5)6)14-18(13-16)24-20(29)15-30-21-25-26-27-28(21)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,24,29)
InChIKeySCXIBUWOBRPUCE-UHFFFAOYSA-N
XLogP4.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 2212601) is N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is SCXIBUWOBRPUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-22(2,3)16-12-17(23(4,5)6)14-18(13-16)24-20(29)15-30-21-25-26-27-28(21)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3,(H,24,29).
What are the key properties of N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 423.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-ditert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2212601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).