(2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide

C18H18ClFN6OS — CID 11154380

IUPAC(2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1
InChIInChI=1S/C18H18ClFN6OS/c1-10-7-15(19)23-24-16(10)25-5-6-26(11(2)9-25)18(27)22-17-21-13-4-3-12(20)8-14(13)28-17/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,21,22,27)/t11-/m1/s1
InChIKeyNVFGLGQDPBZIJS-LLVKDONJSA-N
MW420.90 g/mol
LogP3.93
Rot. Bonds2

About (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide

(2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 11154380) has the molecular formula C18H18ClFN6OS and a molecular weight of 420.90 g/mol. Its IUPAC name is (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID11154380
Molecular FormulaC18H18ClFN6OS
Molecular Weight420.90 g/mol
Exact Mass420.09
IUPAC Name(2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1
InChIInChI=1S/C18H18ClFN6OS/c1-10-7-15(19)23-24-16(10)25-5-6-26(11(2)9-25)18(27)22-17-21-13-4-3-12(20)8-14(13)28-17/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,21,22,27)/t11-/m1/s1
InChIKeyNVFGLGQDPBZIJS-LLVKDONJSA-N
XLogP3.93
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (CID 11154380) is (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1.
What is the InChIKey of (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is NVFGLGQDPBZIJS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClFN6OS/c1-10-7-15(19)23-24-16(10)25-5-6-26(11(2)9-25)18(27)22-17-21-13-4-3-12(20)8-14(13)28-17/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,21,22,27)/t11-/m1/s1.
What are the key properties of (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
(2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 11154380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).