3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide

C18H19N3OS — CID 66863612

IUPAC3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide
SMILESCc1ccc(C#CC(=O)NC2CCN(c3nc(C)cs3)C2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-3-5-15(6-4-13)7-8-17(22)20-16-9-10-21(11-16)18-19-14(2)12-23-18/h3-6,12,16H,9-11H2,1-2H3,(H,20,22)
InChIKeyFRMUKLJCPBZPCM-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.51
Rot. Bonds2

About 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide

3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide (PubChem CID 66863612) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide
PubChem CID66863612
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide
SMILESCc1ccc(C#CC(=O)NC2CCN(c3nc(C)cs3)C2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-3-5-15(6-4-13)7-8-17(22)20-16-9-10-21(11-16)18-19-14(2)12-23-18/h3-6,12,16H,9-11H2,1-2H3,(H,20,22)
InChIKeyFRMUKLJCPBZPCM-UHFFFAOYSA-N
XLogP2.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]prop-2-ynamide
CID 23649261
N-methyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 115300939
N-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]acetamide
CID 171335280
(3R)-1-(4-methyl-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30078408
N-(1-ethylpiperidin-4-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 86993362
1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95614224
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]acetamide
CID 171327941
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 86848972
[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanamine
CID 24698861
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111924204
1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbaldehyde
CID 62663442
(3R)-N-methyl-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285994

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide?
The IUPAC name of 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide (CID 66863612) is 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide is Cc1ccc(C#CC(=O)NC2CCN(c3nc(C)cs3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide?
The InChIKey is FRMUKLJCPBZPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-3-5-15(6-4-13)7-8-17(22)20-16-9-10-21(11-16)18-19-14(2)12-23-18/h3-6,12,16H,9-11H2,1-2H3,(H,20,22).
What are the key properties of 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide?
3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide has a molecular weight of 325.44 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]prop-2-ynamide is sourced from PubChem (CID 66863612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).