2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C22H30ClN5O2S — CID 3923540

IUPAC2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C22H30ClN5O2S/c1-4-28-20(19(14(2)3)25-21(30)16-11-7-8-12-17(16)23)26-27-22(28)31-13-18(29)24-15-9-5-6-10-15/h7-8,11-12,14-15,19H,4-6,9-10,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyVMBGSBJFRXEDLW-UHFFFAOYSA-N
MW464.04 g/mol
LogP4.23
Rot. Bonds9

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

2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 3923540) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID3923540
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Name2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C22H30ClN5O2S/c1-4-28-20(19(14(2)3)25-21(30)16-11-7-8-12-17(16)23)26-27-22(28)31-13-18(29)24-15-9-5-6-10-15/h7-8,11-12,14-15,19H,4-6,9-10,13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyVMBGSBJFRXEDLW-UHFFFAOYSA-N
XLogP4.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.04
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126169753
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-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126357723
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126352952
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126368381
4-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495951
2-chloro-N-[(1S)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356352
N-cycloheptyl-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635967
propan-2-yl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126369128
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19635295
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126166077
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126360717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 3923540) is 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)NC2CCCC2)nnc1C(NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is VMBGSBJFRXEDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-4-28-20(19(14(2)3)25-21(30)16-11-7-8-12-17(16)23)26-27-22(28)31-13-18(29)24-15-9-5-6-10-15/h7-8,11-12,14-15,19H,4-6,9-10,13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 464.04 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 3923540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).