N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

C26H33N5OS — CID 16516704

IUPACN-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCc1nnc(SCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1C1CCCCC1
InChIInChI=1S/C26H33N5OS/c1-19(2)30(24-16-14-22(15-17-24)27-21-10-6-4-7-11-21)25(32)18-33-26-29-28-20(3)31(26)23-12-8-5-9-13-23/h4,6-7,10-11,14-17,19,23,27H,5,8-9,12-13,18H2,1-3H3
InChIKeyMZEGTYZFBYUBFS-UHFFFAOYSA-N
MW463.65 g/mol
LogP6.37
Rot. Bonds8

About N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 16516704) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID16516704
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC NameN-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCc1nnc(SCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1C1CCCCC1
InChIInChI=1S/C26H33N5OS/c1-19(2)30(24-16-14-22(15-17-24)27-21-10-6-4-7-11-21)25(32)18-33-26-29-28-20(3)31(26)23-12-8-5-9-13-23/h4,6-7,10-11,14-17,19,23,27H,5,8-9,12-13,18H2,1-3H3
InChIKeyMZEGTYZFBYUBFS-UHFFFAOYSA-N
XLogP6.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7417082
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CID 9114459
N-(4-anilinophenyl)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-propan-2-ylacetamide
CID 16539690
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 16585681
N-(4-anilinophenyl)-N-propan-2-yl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997802
2-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7817255
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7416963
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40891287
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39967343
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
CID 7522900

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 16516704) is N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is Cc1nnc(SCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)n1C1CCCCC1.
What is the InChIKey of N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is MZEGTYZFBYUBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-19(2)30(24-16-14-22(15-17-24)27-21-10-6-4-7-11-21)25(32)18-33-26-29-28-20(3)31(26)23-12-8-5-9-13-23/h4,6-7,10-11,14-17,19,23,27H,5,8-9,12-13,18H2,1-3H3.
What are the key properties of N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 463.65 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 16516704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).