N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H30N4O3S — CID 3875923

IUPACN-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C25H30N4O3S/c30-23(8-7-20-5-2-1-3-6-20)29-13-9-21(10-14-29)25-27-22(19-33-25)24(31)26-11-4-12-28-15-17-32-18-16-28/h1-3,5-6,19,21H,4,9-18H2,(H,26,31)
InChIKeyGHXWNYJIUVHYKK-UHFFFAOYSA-N
MW466.61 g/mol
LogP2.35
Rot. Bonds6

About N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3875923) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3875923
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIInChI=1S/C25H30N4O3S/c30-23(8-7-20-5-2-1-3-6-20)29-13-9-21(10-14-29)25-27-22(19-33-25)24(31)26-11-4-12-28-15-17-32-18-16-28/h1-3,5-6,19,21H,4,9-18H2,(H,26,31)
InChIKeyGHXWNYJIUVHYKK-UHFFFAOYSA-N
XLogP2.35
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3818055
N-(1-benzylpyrrolidin-3-yl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862421
N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3861771
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862959
2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3862433
2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5010500
1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 3840325
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3788915
3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
CID 3825039
N-(2-morpholin-4-ylethyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51253349
1-[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 23969396

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3875923) is N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1csc(C2CCN(C(=O)C#Cc3ccccc3)CC2)n1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GHXWNYJIUVHYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c30-23(8-7-20-5-2-1-3-6-20)29-13-9-21(10-14-29)25-27-22(19-33-25)24(31)26-11-4-12-28-15-17-32-18-16-28/h1-3,5-6,19,21H,4,9-18H2,(H,26,31).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3875923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).