1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C20H20BrN3O3S — CID 55856760

IUPAC1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(Cc3cc(=O)oc4cc(Br)ccc34)CC2)n1
InChIInChI=1S/C20H20BrN3O3S/c1-12-11-28-20(22-12)23-19(26)13-4-6-24(7-5-13)10-14-8-18(25)27-17-9-15(21)2-3-16(14)17/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,22,23,26)
InChIKeyIUHBVUFDKGMGAZ-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.17
Rot. Bonds4

About 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55856760) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55856760
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(Cc3cc(=O)oc4cc(Br)ccc34)CC2)n1
InChIInChI=1S/C20H20BrN3O3S/c1-12-11-28-20(22-12)23-19(26)13-4-6-24(7-5-13)10-14-8-18(25)27-17-9-15(21)2-3-16(14)17/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,22,23,26)
InChIKeyIUHBVUFDKGMGAZ-UHFFFAOYSA-N
XLogP4.17
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
CID 56569802
1-(4-bromo-2-methylbenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952035
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrate
CID 159837184
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
CID 62061488
N-(5-chloro-2-pyridinyl)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 55816066
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857016
N-(5-chloro-2-hydroxyphenyl)-1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
CID 60512055
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
CID 103577096
1-(2-bromobenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952652
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697
1-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55815879
4-N-methyl-1-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 47194180

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55856760) is 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(Cc3cc(=O)oc4cc(Br)ccc34)CC2)n1.
What is the InChIKey of 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is IUHBVUFDKGMGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-12-11-28-20(22-12)23-19(26)13-4-6-24(7-5-13)10-14-8-18(25)27-17-9-15(21)2-3-16(14)17/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,22,23,26).
What are the key properties of 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 462.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-2-oxochromen-4-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55856760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).