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

C26H26N4O2S — CID 167101851

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(O)CCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H26N4O2S/c1-2-24-27-23(18-33-24)28-25(31)30-15-13-29(14-16-30)22-9-7-19(8-10-22)20-5-3-6-21(17-20)26(32)11-4-12-26/h1,3,5-10,17-18,32H,4,11-16H2,(H,28,31)
InChIKeyBNYMVOFDKDTAFB-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.52
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 167101851) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide
PubChem CID167101851
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(O)CCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H26N4O2S/c1-2-24-27-23(18-33-24)28-25(31)30-15-13-29(14-16-30)22-9-7-19(8-10-22)20-5-3-6-21(17-20)26(32)11-4-12-26/h1,3,5-10,17-18,32H,4,11-16H2,(H,28,31)
InChIKeyBNYMVOFDKDTAFB-UHFFFAOYSA-N
XLogP4.52
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.52
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

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
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-(3-hydroxyazetidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
CID 167101873
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
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(2-oxoimidazolidin-1-yl)phenyl]phenyl]piperazine-1-carboxamide
CID 167101918

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide (CID 167101851) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5(O)CCC5)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is BNYMVOFDKDTAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-2-24-27-23(18-33-24)28-25(31)30-15-13-29(14-16-30)22-9-7-19(8-10-22)20-5-3-6-21(17-20)26(32)11-4-12-26/h1,3,5-10,17-18,32H,4,11-16H2,(H,28,31).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 4.52, 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-hydroxycyclobutyl)phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).