2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C21H19N7OS — CID 59569313

IUPAC2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H19N7OS/c29-21(27-17-12-23-5-4-18(17)28-9-7-22-8-10-28)16-3-6-24-20(26-16)14-1-2-15-19(11-14)30-13-25-15/h1-6,11-13,22H,7-10H2,(H,27,29)
InChIKeyZRWOEFJBYPBURG-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.81
Rot. Bonds4

About 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569313) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569313
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C21H19N7OS/c29-21(27-17-12-23-5-4-18(17)28-9-7-22-8-10-28)16-3-6-24-20(26-16)14-1-2-15-19(11-14)30-13-25-15/h1-6,11-13,22H,7-10H2,(H,27,29)
InChIKeyZRWOEFJBYPBURG-UHFFFAOYSA-N
XLogP2.81
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569313) is 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1ccnc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is ZRWOEFJBYPBURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c29-21(27-17-12-23-5-4-18(17)28-9-7-22-8-10-28)16-3-6-24-20(26-16)14-1-2-15-19(11-14)30-13-25-15/h1-6,11-13,22H,7-10H2,(H,27,29).
What are the key properties of 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).