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

C26H23N5OS — CID 171400978

IUPACN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide
SMILES[C-]#[N+]C1(c2cccc(-c3ccc(N4CCN(C(=O)Nc5csc(C#C)n5)CC4)cc3)c2)CC1
InChIInChI=1S/C26H23N5OS/c1-3-24-28-23(18-33-24)29-25(32)31-15-13-30(14-16-31)22-9-7-19(8-10-22)20-5-4-6-21(17-20)26(27-2)11-12-26/h1,4-10,17-18H,11-16H2,(H,29,32)
InChIKeyUARJJKVPHJLDBC-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.05
Rot. Bonds4

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

N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide (PubChem CID 171400978) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide
PubChem CID171400978
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC NameN-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide
SMILES[C-]#[N+]C1(c2cccc(-c3ccc(N4CCN(C(=O)Nc5csc(C#C)n5)CC4)cc3)c2)CC1
InChIInChI=1S/C26H23N5OS/c1-3-24-28-23(18-33-24)29-25(32)31-15-13-30(14-16-31)22-9-7-19(8-10-22)20-5-4-6-21(17-20)26(27-2)11-12-26/h1,4-10,17-18H,11-16H2,(H,29,32)
InChIKeyUARJJKVPHJLDBC-UHFFFAOYSA-N
XLogP5.05
TPSA52.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide (CID 171400978) is N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide is [C-]#[N+]C1(c2cccc(-c3ccc(N4CCN(C(=O)Nc5csc(C#C)n5)CC4)cc3)c2)CC1.
What is the InChIKey of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide?
The InChIKey is UARJJKVPHJLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-3-24-28-23(18-33-24)29-25(32)31-15-13-30(14-16-31)22-9-7-19(8-10-22)20-5-4-6-21(17-20)26(27-2)11-12-26/h1,4-10,17-18H,11-16H2,(H,29,32).
What are the key properties of N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide?
N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-1,3-thiazol-4-yl)-4-[4-[3-(1-isocyanocyclopropyl)phenyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 171400978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).