(3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide

C23H21N7OS — CID 162688277

IUPAC(3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN[C@H](C#N)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C23H21N7OS/c1-14-8-18(9-15(2)27-14)21-20(17-5-3-4-16(10-17)11-24)28-22(32-21)29-23(31)30-7-6-26-19(12-25)13-30/h3-5,8-10,19,26H,6-7,13H2,1-2H3,(H,28,29,31)/t19-/m1/s1
InChIKeyPXPYGSWUADRPAU-LJQANCHMSA-N
MW443.54 g/mol
LogP3.69
Rot. Bonds3

About (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide

(3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide (PubChem CID 162688277) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
PubChem CID162688277
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name(3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCN[C@H](C#N)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C23H21N7OS/c1-14-8-18(9-15(2)27-14)21-20(17-5-3-4-16(10-17)11-24)28-22(32-21)29-23(31)30-7-6-26-19(12-25)13-30/h3-5,8-10,19,26H,6-7,13H2,1-2H3,(H,28,29,31)/t19-/m1/s1
InChIKeyPXPYGSWUADRPAU-LJQANCHMSA-N
XLogP3.69
TPSA117.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide (CID 162688277) is (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCN[C@H](C#N)C3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is PXPYGSWUADRPAU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-14-8-18(9-15(2)27-14)21-20(17-5-3-4-16(10-17)11-24)28-22(32-21)29-23(31)30-7-6-26-19(12-25)13-30/h3-5,8-10,19,26H,6-7,13H2,1-2H3,(H,28,29,31)/t19-/m1/s1.
What are the key properties of (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide?
(3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162688277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).