2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide

C21H22N6OS2 — CID 71612615

IUPAC2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1nc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)sc1C
InChIInChI=1S/C21H22N6OS2/c1-11(2)25-16-8-18(26-13-5-6-15-17(7-13)29-10-24-15)23-9-14(16)21-27-19(12(3)30-21)20(28)22-4/h5-11H,1-4H3,(H,22,28)(H2,23,25,26)
InChIKeyKOHZPUBPIPEQDV-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.05
Rot. Bonds6

About 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide

2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 71612615) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID71612615
Molecular FormulaC21H22N6OS2
Molecular Weight438.58 g/mol
Exact Mass438.13
IUPAC Name2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1nc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)sc1C
InChIInChI=1S/C21H22N6OS2/c1-11(2)25-16-8-18(26-13-5-6-15-17(7-13)29-10-24-15)23-9-14(16)21-27-19(12(3)30-21)20(28)22-4/h5-11H,1-4H3,(H,22,28)(H2,23,25,26)
InChIKeyKOHZPUBPIPEQDV-UHFFFAOYSA-N
XLogP5.05
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide (CID 71612615) is 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide is CNC(=O)c1nc(-c2cnc(Nc3ccc4ncsc4c3)cc2NC(C)C)sc1C.
What is the InChIKey of 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is KOHZPUBPIPEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c1-11(2)25-16-8-18(26-13-5-6-15-17(7-13)29-10-24-15)23-9-14(16)21-27-19(12(3)30-21)20(28)22-4/h5-11H,1-4H3,(H,22,28)(H2,23,25,26).
What are the key properties of 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71612615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).