N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C26H27ClFN3O4S — CID 123868600

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC1=CCC(=O)OC(C)=C1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3F)s2)CC1
InChIInChI=1S/C26H27ClFN3O4S/c1-16-3-8-23(32)35-17(2)24(16)26(34)31-11-9-30(10-12-31)15-20-6-7-22(36-20)25(33)29-14-18-4-5-19(27)13-21(18)28/h3-7,13H,8-12,14-15H2,1-2H3,(H,29,33)
InChIKeyWQUKPCRZDIHRPP-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.28
Rot. Bonds6

About N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 123868600) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID123868600
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC1=CCC(=O)OC(C)=C1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3F)s2)CC1
InChIInChI=1S/C26H27ClFN3O4S/c1-16-3-8-23(32)35-17(2)24(16)26(34)31-11-9-30(10-12-31)15-20-6-7-22(36-20)25(33)29-14-18-4-5-19(27)13-21(18)28/h3-7,13H,8-12,14-15H2,1-2H3,(H,29,33)
InChIKeyWQUKPCRZDIHRPP-UHFFFAOYSA-N
XLogP4.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

US9776991, Example 33
CID 118113012
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-methylthiophene-2-carboxamide
CID 24793010
US9776991, Example 43
CID 118112664
US9776991, Example 60
CID 118112685
US9776991, Example 48
CID 118112977
US9776991, Example 131
CID 118112978
US9776991, Example 59
CID 118112526
US9776991, Example 80
CID 118112533
US9776991, Example 91
CID 118112731
N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 9206022
5-acetyl-N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]thiophene-2-carboxamide
CID 24791218
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 45865496

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 123868600) is N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is CC1=CCC(=O)OC(C)=C1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3F)s2)CC1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is WQUKPCRZDIHRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-16-3-8-23(32)35-17(2)24(16)26(34)31-11-9-30(10-12-31)15-20-6-7-22(36-20)25(33)29-14-18-4-5-19(27)13-21(18)28/h3-7,13H,8-12,14-15H2,1-2H3,(H,29,33).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 123868600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).