4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one

C24H24N2O3S — CID 22348235

IUPAC4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(NC3CCN(Cc4cccc5sccc45)CC3)c2c1
InChIInChI=1S/C24H24N2O3S/c1-28-18-5-6-22-20(13-18)21(14-24(27)29-22)25-17-7-10-26(11-8-17)15-16-3-2-4-23-19(16)9-12-30-23/h2-6,9,12-14,17,25H,7-8,10-11,15H2,1H3
InChIKeyZVRXHCKBGQCBMN-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.09
Rot. Bonds5

About 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one

4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one (PubChem CID 22348235) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one
PubChem CID22348235
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(NC3CCN(Cc4cccc5sccc45)CC3)c2c1
InChIInChI=1S/C24H24N2O3S/c1-28-18-5-6-22-20(13-18)21(14-24(27)29-22)25-17-7-10-26(11-8-17)15-16-3-2-4-23-19(16)9-12-30-23/h2-6,9,12-14,17,25H,7-8,10-11,15H2,1H3
InChIKeyZVRXHCKBGQCBMN-UHFFFAOYSA-N
XLogP5.09
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.09
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

4-[[1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl]amino]-6-methoxychromen-2-one
CID 10249946
6-methoxy-4-[[1-[(7-methylnaphthalen-2-yl)methyl]piperidin-4-yl]amino]chromen-2-one;2,2,2-trifluoroacetic acid
CID 22348178
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
ethyl 2-[4-[(2-oxochromen-4-yl)amino]piperidin-1-yl]acetate
CID 121432996
4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
CID 46262763
6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6462906
1-[(2,5-dimethoxyphenyl)methyl]-N-(2-fluorophenyl)piperidin-4-amine
CID 7357181
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
4-[[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]amino]-6-methoxy-1-methylquinolin-2-one
CID 20817781
N-(cyclopropylmethyl)-1-[(2-ethyl-4-methoxyphenyl)methyl]piperidin-4-amine
CID 120841681
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 11612098

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one?
The IUPAC name of 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one (CID 22348235) is 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(NC3CCN(Cc4cccc5sccc45)CC3)c2c1.
What is the InChIKey of 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one?
The InChIKey is ZVRXHCKBGQCBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-28-18-5-6-22-20(13-18)21(14-24(27)29-22)25-17-7-10-26(11-8-17)15-16-3-2-4-23-19(16)9-12-30-23/h2-6,9,12-14,17,25H,7-8,10-11,15H2,1H3.
What are the key properties of 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one?
4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one has a molecular weight of 420.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-benzothiophen-4-ylmethyl)piperidin-4-yl]amino]-6-methoxychromen-2-one is sourced from PubChem (CID 22348235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).