N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

C31H35N5O3S — CID 3181959

IUPACN-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H35N5O3S/c1-21-12-16-24(17-13-21)36(27(29(38)32-31(2,3)4)22-14-18-25(39-6)19-15-22)26(37)20-40-30-34-33-28(35(30)5)23-10-8-7-9-11-23/h7-19,27H,20H2,1-6H3,(H,32,38)
InChIKeyPXWIPHBPDFSBAU-UHFFFAOYSA-N
MW557.72 g/mol
LogP5.58
Rot. Bonds9

About N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide

N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (PubChem CID 3181959) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
PubChem CID3181959
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC NameN-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H35N5O3S/c1-21-12-16-24(17-13-21)36(27(29(38)32-31(2,3)4)22-14-18-25(39-6)19-15-22)26(37)20-40-30-34-33-28(35(30)5)23-10-8-7-9-11-23/h7-19,27H,20H2,1-6H3,(H,32,38)
InChIKeyPXWIPHBPDFSBAU-UHFFFAOYSA-N
XLogP5.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 10370801
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CID 661380
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CID 1266204
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CID 1314793
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CID 2221899
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CID 2229066
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CID 2958238
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The IUPAC name of N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide (CID 3181959) is N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CSc2nnc(-c3ccccc3)n2C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
The InChIKey is PXWIPHBPDFSBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-21-12-16-24(17-13-21)36(27(29(38)32-31(2,3)4)22-14-18-25(39-6)19-15-22)26(37)20-40-30-34-33-28(35(30)5)23-10-8-7-9-11-23/h7-19,27H,20H2,1-6H3,(H,32,38).
What are the key properties of N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide?
N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide has a molecular weight of 557.72 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methoxyphenyl)-2-(4-methyl-N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide is sourced from PubChem (CID 3181959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).