N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide

C27H28N4O2S — CID 175603971

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3C3(O)CCCC3)CC2)cs1
InChIInChI=1S/C27H28N4O2S/c1-2-25-28-24(19-34-25)29-26(32)31-16-14-30(15-17-31)23-11-10-21(20-8-4-3-5-9-20)18-22(23)27(33)12-6-7-13-27/h1,3-5,8-11,18-19,33H,6-7,12-17H2,(H,29,32)
InChIKeyMADLCSZJBNVLHT-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.91
Rot. Bonds4

About N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide (PubChem CID 175603971) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide
PubChem CID175603971
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3C3(O)CCCC3)CC2)cs1
InChIInChI=1S/C27H28N4O2S/c1-2-25-28-24(19-34-25)29-26(32)31-16-14-30(15-17-31)23-11-10-21(20-8-4-3-5-9-20)18-22(23)27(33)12-6-7-13-27/h1,3-5,8-11,18-19,33H,6-7,12-17H2,(H,29,32)
InChIKeyMADLCSZJBNVLHT-UHFFFAOYSA-N
XLogP4.91
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
CID 167101333
(2R)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
CID 167101334
4-[2-cyano-4-(3-pyrrolidin-1-ylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)piperazine-1-carboxamide
CID 167101336
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclopropyl)phenyl]phenyl]methyl]urea
CID 167101368
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxypyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
CID 167101724
(2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
CID 167101792
1-(2-Ethynyl-1,3-thiazol-4-yl)-3-[[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]methyl]urea
CID 167101819
4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101833
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide
CID 167101851
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)phenyl]piperazine-1-carboxamide
CID 167101888
4-[4-[3-(cyclopenten-1-yl)phenyl]phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101909
4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101917

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide (CID 175603971) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3C3(O)CCCC3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide?
The InChIKey is MADLCSZJBNVLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-2-25-28-24(19-34-25)29-26(32)31-16-14-30(15-17-31)23-11-10-21(20-8-4-3-5-9-20)18-22(23)27(33)12-6-7-13-27/h1,3-5,8-11,18-19,33H,6-7,12-17H2,(H,29,32).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[2-(1-hydroxycyclopentyl)-4-phenylphenyl]piperazine-1-carboxamide is sourced from PubChem (CID 175603971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).