N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide

C21H21ClN2O3S — CID 47550120

IUPACN-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide
SMILESCc1cc2oc(=O)cc(CN3CCC(NC(=O)c4ccsc4)CC3)c2cc1Cl
InChIInChI=1S/C21H21ClN2O3S/c1-13-8-19-17(10-18(13)22)15(9-20(25)27-19)11-24-5-2-16(3-6-24)23-21(26)14-4-7-28-12-14/h4,7-10,12,16H,2-3,5-6,11H2,1H3,(H,23,26)
InChIKeyRDTGLOCRFFVREN-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.21
Rot. Bonds4

About N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide

N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide (PubChem CID 47550120) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide
PubChem CID47550120
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide
SMILESCc1cc2oc(=O)cc(CN3CCC(NC(=O)c4ccsc4)CC3)c2cc1Cl
InChIInChI=1S/C21H21ClN2O3S/c1-13-8-19-17(10-18(13)22)15(9-20(25)27-19)11-24-5-2-16(3-6-24)23-21(26)14-4-7-28-12-14/h4,7-10,12,16H,2-3,5-6,11H2,1H3,(H,23,26)
InChIKeyRDTGLOCRFFVREN-UHFFFAOYSA-N
XLogP4.21
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 42893227
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
N-[1-(4-hydroxybutyl)piperidin-4-yl]thiophene-3-carboxamide
CID 110931733
N-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550268
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659
N-[1-(2-hydroxybutyl)piperidin-4-yl]thiophene-3-carboxamide
CID 111106047
N-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550206
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 77002400
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide (CID 47550120) is N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide is Cc1cc2oc(=O)cc(CN3CCC(NC(=O)c4ccsc4)CC3)c2cc1Cl.
What is the InChIKey of N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide?
The InChIKey is RDTGLOCRFFVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-13-8-19-17(10-18(13)22)15(9-20(25)27-19)11-24-5-2-16(3-6-24)23-21(26)14-4-7-28-12-14/h4,7-10,12,16H,2-3,5-6,11H2,1H3,(H,23,26).
What are the key properties of N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide?
N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 47550120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).