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

C27H29N5O2S — CID 167101792

IUPAC(2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3)C[C@H]2CO)cs1
InChIInChI=1S/C27H29N5O2S/c1-2-26-28-25(19-35-26)29-27(34)32-15-14-31(17-24(32)18-33)22-10-8-20(9-11-22)21-6-5-7-23(16-21)30-12-3-4-13-30/h1,5-11,16,19,24,33H,3-4,12-15,17-18H2,(H,29,34)/t24-/m0/s1
InChIKeyPJXGXDWKZSAJHX-DEOSSOPVSA-N
MW487.63 g/mol
LogP4.11
Rot. Bonds5

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

(2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide (PubChem CID 167101792) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
PubChem CID167101792
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name(2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3)C[C@H]2CO)cs1
InChIInChI=1S/C27H29N5O2S/c1-2-26-28-25(19-35-26)29-27(34)32-15-14-31(17-24(32)18-33)22-10-8-20(9-11-22)21-6-5-7-23(16-21)30-12-3-4-13-30/h1,5-11,16,19,24,33H,3-4,12-15,17-18H2,(H,29,34)/t24-/m0/s1
InChIKeyPJXGXDWKZSAJHX-DEOSSOPVSA-N
XLogP4.11
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide (CID 167101792) is (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(N5CCCC5)c4)cc3)C[C@H]2CO)cs1.
What is the InChIKey of (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
The InChIKey is PJXGXDWKZSAJHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-2-26-28-25(19-35-26)29-27(34)32-15-14-31(17-24(32)18-33)22-10-8-20(9-11-22)21-6-5-7-23(16-21)30-12-3-4-13-30/h1,5-11,16,19,24,33H,3-4,12-15,17-18H2,(H,29,34)/t24-/m0/s1.
What are the key properties of (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide?
(2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-ethynyl-1,3-thiazol-4-yl)-2-(hydroxymethyl)-4-[4-(3-pyrrolidin-1-ylphenyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 167101792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).