4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C18H17ClFN5O2S — CID 89361896

IUPAC4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc2sc(NC(=O)N3CCC(F)(c4nccnc4Cl)CC3)nc2c1
InChIInChI=1S/C18H17ClFN5O2S/c1-27-11-2-3-13-12(10-11)23-16(28-13)24-17(26)25-8-4-18(20,5-9-25)14-15(19)22-7-6-21-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,23,24,26)
InChIKeyWDSVUNUKVRPXQF-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.24
Rot. Bonds3

About 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 89361896) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID89361896
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc2sc(NC(=O)N3CCC(F)(c4nccnc4Cl)CC3)nc2c1
InChIInChI=1S/C18H17ClFN5O2S/c1-27-11-2-3-13-12(10-11)23-16(28-13)24-17(26)25-8-4-18(20,5-9-25)14-15(19)22-7-6-21-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,23,24,26)
InChIKeyWDSVUNUKVRPXQF-UHFFFAOYSA-N
XLogP4.24
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 89361896) is 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is COc1ccc2sc(NC(=O)N3CCC(F)(c4nccnc4Cl)CC3)nc2c1.
What is the InChIKey of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is WDSVUNUKVRPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c1-27-11-2-3-13-12(10-11)23-16(28-13)24-17(26)25-8-4-18(20,5-9-25)14-15(19)22-7-6-21-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,23,24,26).
What are the key properties of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 89361896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).