N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide

C25H31N3O3S — CID 24889994

IUPACN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3cccc(O)c3)CC1)CS2
InChIInChI=1S/C25H31N3O3S/c1-31-23-7-8-24-19(16-23)15-20(18-32-24)25(30)26-9-2-3-10-27-11-13-28(14-12-27)21-5-4-6-22(29)17-21/h4-8,15-17,29H,2-3,9-14,18H2,1H3,(H,26,30)
InChIKeyWOZRERNBEWBPJU-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.61
Rot. Bonds8

About N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide

N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide (PubChem CID 24889994) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide
PubChem CID24889994
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3cccc(O)c3)CC1)CS2
InChIInChI=1S/C25H31N3O3S/c1-31-23-7-8-24-19(16-23)15-20(18-32-24)25(30)26-9-2-3-10-27-11-13-28(14-12-27)21-5-4-6-22(29)17-21/h4-8,15-17,29H,2-3,9-14,18H2,1H3,(H,26,30)
InChIKeyWOZRERNBEWBPJU-UHFFFAOYSA-N
XLogP3.61
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid
CID 172844930
6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 24889823
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 68863998
6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 90934121
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178314
N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
2-(3-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448767
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 174673242
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589131
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-methoxybenzamide
CID 10000302

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide?
The IUPAC name of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide (CID 24889994) is N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide is COc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3cccc(O)c3)CC1)CS2.
What is the InChIKey of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide?
The InChIKey is WOZRERNBEWBPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-31-23-7-8-24-19(16-23)15-20(18-32-24)25(30)26-9-2-3-10-27-11-13-28(14-12-27)21-5-4-6-22(29)17-21/h4-8,15-17,29H,2-3,9-14,18H2,1H3,(H,26,30).
What are the key properties of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide?
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide is sourced from PubChem (CID 24889994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).