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

C18H17ClFN5OS — CID 10409032

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H17ClFN5OS/c1-11-10-24(16-13(19)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(20)9-15(14)27-17/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,26)/t11-/m1/s1
InChIKeyGNOUYVAOSUDCCM-LLVKDONJSA-N
MW405.89 g/mol
LogP4.23
Rot. Bonds2

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

(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 10409032) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID10409032
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H17ClFN5OS/c1-11-10-24(16-13(19)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(20)9-15(14)27-17/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,26)/t11-/m1/s1
InChIKeyGNOUYVAOSUDCCM-LLVKDONJSA-N
XLogP4.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (CID 10409032) is (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is GNOUYVAOSUDCCM-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-11-10-24(16-13(19)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(20)9-15(14)27-17/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,26)/t11-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10409032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).