2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide

C22H22ClN5O3S — CID 145486012

IUPAC2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCc1nccs1)c1ccnc(NC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H22ClN5O3S/c23-16-2-1-3-18(13-16)31-17-5-9-28(10-6-17)22(30)27-19-12-15(4-7-24-19)21(29)26-14-20-25-8-11-32-20/h1-4,7-8,11-13,17H,5-6,9-10,14H2,(H,26,29)(H,24,27,30)
InChIKeyFQVRGNXWFDMGRX-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.20
Rot. Bonds6

About 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide

2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide (PubChem CID 145486012) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide
PubChem CID145486012
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCc1nccs1)c1ccnc(NC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H22ClN5O3S/c23-16-2-1-3-18(13-16)31-17-5-9-28(10-6-17)22(30)27-19-12-15(4-7-24-19)21(29)26-14-20-25-8-11-32-20/h1-4,7-8,11-13,17H,5-6,9-10,14H2,(H,26,29)(H,24,27,30)
InChIKeyFQVRGNXWFDMGRX-UHFFFAOYSA-N
XLogP4.20
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide (CID 145486012) is 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide is O=C(NCc1nccs1)c1ccnc(NC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide?
The InChIKey is FQVRGNXWFDMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-16-2-1-3-18(13-16)31-17-5-9-28(10-6-17)22(30)27-19-12-15(4-7-24-19)21(29)26-14-20-25-8-11-32-20/h1-4,7-8,11-13,17H,5-6,9-10,14H2,(H,26,29)(H,24,27,30).
What are the key properties of 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide?
2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenoxy)piperidine-1-carbonyl]amino]-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 145486012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).