3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

C21H28ClN5O3S — CID 51894734

IUPAC3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](CO)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H28ClN5O3S/c1-2-27-19(17(12-28)24-20(30)14-7-6-8-15(22)11-14)25-26-21(27)31-13-18(29)23-16-9-4-3-5-10-16/h6-8,11,16-17,28H,2-5,9-10,12-13H2,1H3,(H,23,29)(H,24,30)/t17-/m1/s1
InChIKeyXVBDQKSFQLYBJV-QGZVFWFLSA-N
MW466.01 g/mol
LogP2.96
Rot. Bonds9

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

3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (PubChem CID 51894734) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
PubChem CID51894734
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](CO)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H28ClN5O3S/c1-2-27-19(17(12-28)24-20(30)14-7-6-8-15(22)11-14)25-26-21(27)31-13-18(29)23-16-9-4-3-5-10-16/h6-8,11,16-17,28H,2-5,9-10,12-13H2,1H3,(H,23,29)(H,24,30)/t17-/m1/s1
InChIKeyXVBDQKSFQLYBJV-QGZVFWFLSA-N
XLogP2.96
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 7323781
4-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495951
N-[(1R)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126169753
N-cycloheptyl-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638375
N-[(1R)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126143360
2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3923540
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19635295
N-cycloheptyl-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635967
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 17302954
N-[(1R)-1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 7339333
4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (CID 51894734) is 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](CO)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The InChIKey is XVBDQKSFQLYBJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-2-27-19(17(12-28)24-20(30)14-7-6-8-15(22)11-14)25-26-21(27)31-13-18(29)23-16-9-4-3-5-10-16/h6-8,11,16-17,28H,2-5,9-10,12-13H2,1H3,(H,23,29)(H,24,30)/t17-/m1/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide has a molecular weight of 466.01 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 51894734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).