1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide

C21H27N5O2S — CID 56582320

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)C2CCN(Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C21H27N5O2S/c1-3-10-22-21(28)25-18-6-4-17(5-7-18)24-20(27)16-8-11-26(12-9-16)13-19-14-29-15(2)23-19/h3-7,14,16H,1,8-13H2,2H3,(H,24,27)(H2,22,25,28)
InChIKeyCHKQRYBRRWFFCN-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.61
Rot. Bonds7

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide (PubChem CID 56582320) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide
PubChem CID56582320
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)C2CCN(Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C21H27N5O2S/c1-3-10-22-21(28)25-18-6-4-17(5-7-18)24-20(27)16-8-11-26(12-9-16)13-19-14-29-15(2)23-19/h3-7,14,16H,1,8-13H2,2H3,(H,24,27)(H2,22,25,28)
InChIKeyCHKQRYBRRWFFCN-UHFFFAOYSA-N
XLogP3.61
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide 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

N-[2-(4-chloroanilino)-2-oxoethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583103
N-(3-amino-4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119419388
3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid
CID 120613883
N-(2,2-diphenylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56540520
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56513330
N-(1-amino-2-methylpropan-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 119522429
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56585989
S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56585308
N-[2-(benzenesulfonyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583013
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]piperidine-4-carboxamide
CID 56582571
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56515562

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide (CID 56582320) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide is C=CCNC(=O)Nc1ccc(NC(=O)C2CCN(Cc3csc(C)n3)CC2)cc1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide?
The InChIKey is CHKQRYBRRWFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-3-10-22-21(28)25-18-6-4-17(5-7-18)24-20(27)16-8-11-26(12-9-16)13-19-14-29-15(2)23-19/h3-7,14,16H,1,8-13H2,2H3,(H,24,27)(H2,22,25,28).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 56582320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).