N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H29N5O3S2 — CID 24500565

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC3CCS(=O)(=O)C3)nnc2N2CCCCC2)cc1
InChIInChI=1S/C21H29N5O3S2/c1-15-6-8-18(9-7-15)26-20(25-11-4-3-5-12-25)23-24-21(26)30-16(2)19(27)22-17-10-13-31(28,29)14-17/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,22,27)
InChIKeyQDYKDSOUYLCCSD-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.35
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24500565) has the molecular formula C21H29N5O3S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24500565
Molecular FormulaC21H29N5O3S2
Molecular Weight463.63 g/mol
Exact Mass463.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC3CCS(=O)(=O)C3)nnc2N2CCCCC2)cc1
InChIInChI=1S/C21H29N5O3S2/c1-15-6-8-18(9-7-15)26-20(25-11-4-3-5-12-25)23-24-21(26)30-16(2)19(27)22-17-10-13-31(28,29)14-17/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,22,27)
InChIKeyQDYKDSOUYLCCSD-UHFFFAOYSA-N
XLogP2.35
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
(2S)-N-(tert-butylcarbamoyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25359408
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
(2R)-N-cyclohexyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40652851
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43018023
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
N-(3-acetylphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609912
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609151

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24500565) is N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(SC(C)C(=O)NC3CCS(=O)(=O)C3)nnc2N2CCCCC2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QDYKDSOUYLCCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S2/c1-15-6-8-18(9-7-15)26-20(25-11-4-3-5-12-25)23-24-21(26)30-16(2)19(27)22-17-10-13-31(28,29)14-17/h6-9,16-17H,3-5,10-14H2,1-2H3,(H,22,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 463.63 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24500565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).