6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide

C27H30N4O4S — CID 129021857

IUPAC6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide
SMILESCOCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cncs4)cn3)ccc1O2
InChIInChI=1S/C27H30N4O4S/c1-34-12-2-9-31-10-7-27(8-11-31)14-24(32)22-13-19(4-6-25(22)35-27)23-5-3-20(15-29-23)26(33)30-17-21-16-28-18-36-21/h3-6,13,15-16,18H,2,7-12,14,17H2,1H3,(H,30,33)
InChIKeyIIXMLTJUKWILHC-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.97
Rot. Bonds8

About 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide

6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide (PubChem CID 129021857) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide
PubChem CID129021857
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide
SMILESCOCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cncs4)cn3)ccc1O2
InChIInChI=1S/C27H30N4O4S/c1-34-12-2-9-31-10-7-27(8-11-31)14-24(32)22-13-19(4-6-25(22)35-27)23-5-3-20(15-29-23)26(33)30-17-21-16-28-18-36-21/h3-6,13,15-16,18H,2,7-12,14,17H2,1H3,(H,30,33)
InChIKeyIIXMLTJUKWILHC-UHFFFAOYSA-N
XLogP3.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide (CID 129021857) is 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide is COCCCN1CCC2(CC1)CC(=O)c1cc(-c3ccc(C(=O)NCc4cncs4)cn3)ccc1O2.
What is the InChIKey of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide?
The InChIKey is IIXMLTJUKWILHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-34-12-2-9-31-10-7-27(8-11-31)14-24(32)22-13-19(4-6-25(22)35-27)23-5-3-20(15-29-23)26(33)30-17-21-16-28-18-36-21/h3-6,13,15-16,18H,2,7-12,14,17H2,1H3,(H,30,33).
What are the key properties of 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide?
6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1'-(3-methoxypropyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 129021857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).