N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide

C21H29ClN6O2S — CID 108809968

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCn1c(NC(=O)C2CC(=O)N(CCCN(C)C)C2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C21H29ClN6O2S/c1-4-28-20(24-25-21(28)31-14-15-8-5-6-9-17(15)22)23-19(30)16-12-18(29)27(13-16)11-7-10-26(2)3/h5-6,8-9,16H,4,7,10-14H2,1-3H3,(H,23,24,30)
InChIKeyOJNHGKLCQLUJOU-UHFFFAOYSA-N
MW465.02 g/mol
LogP2.98
Rot. Bonds10

About N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108809968) has the molecular formula C21H29ClN6O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108809968
Molecular FormulaC21H29ClN6O2S
Molecular Weight465.02 g/mol
Exact Mass464.18
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCn1c(NC(=O)C2CC(=O)N(CCCN(C)C)C2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C21H29ClN6O2S/c1-4-28-20(24-25-21(28)31-14-15-8-5-6-9-17(15)22)23-19(30)16-12-18(29)27(13-16)11-7-10-26(2)3/h5-6,8-9,16H,4,7,10-14H2,1-3H3,(H,23,24,30)
InChIKeyOJNHGKLCQLUJOU-UHFFFAOYSA-N
XLogP2.98
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]oxolane-2-carboxamide
CID 108733285
1-[3-(dimethylamino)propyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787281
N-(4-anilinophenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108787376
1-[3-(dimethylamino)propyl]-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787269
N-(2-acetylphenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108800377
1-[3-(dimethylamino)propyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 108787450
N-(2,6-diethylphenyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182868
(Z)-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108756734
(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108800383
1-[3-(dimethylamino)propyl]-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108800213
N-(1-benzylpiperidin-4-yl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108800210
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108733372

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide (CID 108809968) is N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide is CCn1c(NC(=O)C2CC(=O)N(CCCN(C)C)C2)nnc1SCc1ccccc1Cl.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OJNHGKLCQLUJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2S/c1-4-28-20(24-25-21(28)31-14-15-8-5-6-9-17(15)22)23-19(30)16-12-18(29)27(13-16)11-7-10-26(2)3/h5-6,8-9,16H,4,7,10-14H2,1-3H3,(H,23,24,30).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 465.02 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108809968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).