4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

C19H25FN4O3S — CID 162653977

IUPAC4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(CF)CC3)nc12
InChIInChI=1S/C19H25FN4O3S/c1-26-15-3-2-14(23-8-10-27-11-9-23)17-16(15)21-18(28-17)22-19(25)24-6-4-13(12-20)5-7-24/h2-3,13H,4-12H2,1H3,(H,21,22,25)
InChIKeyFFLSMIVBQPLWHK-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.35
Rot. Bonds4

About 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide

4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (PubChem CID 162653977) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
PubChem CID162653977
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(CF)CC3)nc12
InChIInChI=1S/C19H25FN4O3S/c1-26-15-3-2-14(23-8-10-27-11-9-23)17-16(15)21-18(28-17)22-19(25)24-6-4-13(12-20)5-7-24/h2-3,13H,4-12H2,1H3,(H,21,22,25)
InChIKeyFFLSMIVBQPLWHK-UHFFFAOYSA-N
XLogP3.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide (CID 162653977) is 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(CF)CC3)nc12.
What is the InChIKey of 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is FFLSMIVBQPLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-26-15-3-2-14(23-8-10-27-11-9-23)17-16(15)21-18(28-17)22-19(25)24-6-4-13(12-20)5-7-24/h2-3,13H,4-12H2,1H3,(H,21,22,25).
What are the key properties of 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide?
4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 162653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).