N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H33N5O2S — CID 4830865

IUPACN-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C
InChIInChI=1S/C23H33N5O2S/c1-5-20(27(3)4)22-25-26-23(28(22)19-9-7-6-8-10-19)31-15-21(30)24-18-13-11-17(12-14-18)16(2)29/h11-14,19-20H,5-10,15H2,1-4H3,(H,24,30)
InChIKeyPXDLRGKFCIPOID-UHFFFAOYSA-N
MW443.62 g/mol
LogP4.73
Rot. Bonds9

About N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4830865) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4830865
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC NameN-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C
InChIInChI=1S/C23H33N5O2S/c1-5-20(27(3)4)22-25-26-23(28(22)19-9-7-6-8-10-19)31-15-21(30)24-18-13-11-17(12-14-18)16(2)29/h11-14,19-20H,5-10,15H2,1-4H3,(H,24,30)
InChIKeyPXDLRGKFCIPOID-UHFFFAOYSA-N
XLogP4.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
N-(4-acetylphenyl)-2-{[1-(2-phenylethyl)-1H-imidazol-2-yl]sulfanyl}acetamide
CID 575169
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
N-{4-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 653908
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4830865) is N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C1CCCCC1)N(C)C.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PXDLRGKFCIPOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-5-20(27(3)4)22-25-26-23(28(22)19-9-7-6-8-10-19)31-15-21(30)24-18-13-11-17(12-14-18)16(2)29/h11-14,19-20H,5-10,15H2,1-4H3,(H,24,30).
What are the key properties of N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 443.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).