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

C27H28N4O2S — CID 167101919

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(O)CCCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C27H28N4O2S/c1-2-25-28-24(19-34-25)29-26(32)31-16-14-30(15-17-31)23-10-8-20(9-11-23)21-6-5-7-22(18-21)27(33)12-3-4-13-27/h1,5-11,18-19,33H,3-4,12-17H2,(H,29,32)
InChIKeyBCFQGJLVVUNGFT-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.91
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 167101919) 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-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide
PubChem CID167101919
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(O)CCCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C27H28N4O2S/c1-2-25-28-24(19-34-25)29-26(32)31-16-14-30(15-17-31)23-10-8-20(9-11-23)21-6-5-7-22(18-21)27(33)12-3-4-13-27/h1,5-11,18-19,33H,3-4,12-17H2,(H,29,32)
InChIKeyBCFQGJLVVUNGFT-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)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
CID 167101334
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-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
CID 167101435
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(3-hydroxypyrrolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
CID 167101724
4-[4-(3-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101786
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 167101790
(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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide (CID 167101919) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(O)CCCC5)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is BCFQGJLVVUNGFT-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)23-10-8-20(9-11-23)21-6-5-7-22(18-21)27(33)12-3-4-13-27/h1,5-11,18-19,33H,3-4,12-17H2,(H,29,32).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]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-[4-[3-(1-hydroxycyclopentyl)phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).