3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one

C27H27N5O2S — CID 3825039

IUPAC3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4ccccn4)CC3)cs2)CC1
InChIInChI=1S/C27H27N5O2S/c33-25(10-9-21-6-2-1-3-7-21)31-14-11-22(12-15-31)26-29-23(20-35-26)27(34)32-18-16-30(17-19-32)24-8-4-5-13-28-24/h1-8,13,20,22H,11-12,14-19H2
InChIKeyNMTLSCDQWYZFQN-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.26
Rot. Bonds3

About 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one

3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one (PubChem CID 3825039) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
PubChem CID3825039
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4ccccn4)CC3)cs2)CC1
InChIInChI=1S/C27H27N5O2S/c33-25(10-9-21-6-2-1-3-7-21)31-14-11-22(12-15-31)26-29-23(20-35-26)27(34)32-18-16-30(17-19-32)24-8-4-5-13-28-24/h1-8,13,20,22H,11-12,14-19H2
InChIKeyNMTLSCDQWYZFQN-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 3814800
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
1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 3840325
N'-(pyridine-2-carbonyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3858168
1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3859388
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3483843
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3862959
N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3394297
N-cyclopropyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 53158464
2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3862433
N-(2-phenylpyrazol-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23822716
3-phenyl-1-[(2R)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 42430237

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 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) is 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC(c2nc(C(=O)N3CCN(c4ccccn4)CC3)cs2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one?
The InChIKey is NMTLSCDQWYZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c33-25(10-9-21-6-2-1-3-7-21)31-14-11-22(12-15-31)26-29-23(20-35-26)27(34)32-18-16-30(17-19-32)24-8-4-5-13-28-24/h1-8,13,20,22H,11-12,14-19H2.
What are the key properties of 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one?
3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 485.61 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 3825039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).