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

C26H27N5O2S — CID 169223172

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CC[C@H](O)C5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H27N5O2S/c1-2-25-27-24(18-34-25)28-26(33)30-14-12-29(13-15-30)21-8-6-19(7-9-21)20-4-3-5-22(16-20)31-11-10-23(32)17-31/h1,3-9,16,18,23,32H,10-15,17H2,(H,28,33)/t23-/m0/s1
InChIKeyXJBHNLXYCGBKHP-QHCPKHFHSA-N
MW473.60 g/mol
LogP3.72
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 169223172) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide
PubChem CID169223172
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CC[C@H](O)C5)c4)cc3)CC2)cs1
InChIInChI=1S/C26H27N5O2S/c1-2-25-27-24(18-34-25)28-26(33)30-14-12-29(13-15-30)21-8-6-19(7-9-21)20-4-3-5-22(16-20)31-11-10-23(32)17-31/h1,3-9,16,18,23,32H,10-15,17H2,(H,28,33)/t23-/m0/s1
InChIKeyXJBHNLXYCGBKHP-QHCPKHFHSA-N
XLogP3.72
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408
(3S)-4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)-3-(hydroxymethyl)piperazine-1-carboxamide
CID 167101757
1-(3-hydroxyphenyl)pyrrolidin-3-ol
CID 90894280
4-(3-phenylphenyl)piperazine-1-carboxylic acid
CID 69366548
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
1-phenylpyrrolidin-3-ol
CID 11171152
(3R)-3-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 111754825
4-(3-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 113114501
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 169223210
N-[3-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 55697273
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
N-(4,6-dimethyl-2-pyridinyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 86793401

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide (CID 169223172) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CC[C@H](O)C5)c4)cc3)CC2)cs1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is XJBHNLXYCGBKHP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-2-25-27-24(18-34-25)28-26(33)30-14-12-29(13-15-30)21-8-6-19(7-9-21)20-4-3-5-22(16-20)31-11-10-23(32)17-31/h1,3-9,16,18,23,32H,10-15,17H2,(H,28,33)/t23-/m0/s1.
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 169223172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).