4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H28ClN5O2S — CID 17019400

IUPAC4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)NC1CCCCC1
InChIInChI=1S/C21H28ClN5O2S/c1-14(19(28)24-17-6-4-3-5-7-17)30-21-26-25-18(27(21)2)12-13-23-20(29)15-8-10-16(22)11-9-15/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeySPLLCWVIPGMKEM-UHFFFAOYSA-N
MW450.01 g/mol
LogP3.37
Rot. Bonds8

About 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 17019400) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID17019400
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)NC1CCCCC1
InChIInChI=1S/C21H28ClN5O2S/c1-14(19(28)24-17-6-4-3-5-7-17)30-21-26-25-18(27(21)2)12-13-23-20(29)15-8-10-16(22)11-9-15/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,23,29)(H,24,28)
InChIKeySPLLCWVIPGMKEM-UHFFFAOYSA-N
XLogP3.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 35518548
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
4-chloro-N-[[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 6495956
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
1-N-[2-(4-chlorophenyl)ethyl]-4-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044439
N-cycloheptyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17450345
4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40932579
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526
N-cyclopentyl-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3230536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 17019400) is 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)NC1CCCCC1.
What is the InChIKey of 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is SPLLCWVIPGMKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-14(19(28)24-17-6-4-3-5-7-17)30-21-26-25-18(27(21)2)12-13-23-20(29)15-8-10-16(22)11-9-15/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 450.01 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 17019400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).