N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

C29H29F2N3O3S — CID 4223092

IUPACN-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2ccc(OC(F)F)cc2)N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C29H29F2N3O3S/c1-19-20(2)38-28(32-27(35)24-9-6-18-36-24)25(19)26(21-10-12-23(13-11-21)37-29(30)31)34-16-14-33(15-17-34)22-7-4-3-5-8-22/h3-13,18,26,29H,14-17H2,1-2H3,(H,32,35)
InChIKeyGPKUYHLSULCBRB-UHFFFAOYSA-N
MW537.63 g/mol
LogP6.72
Rot. Bonds8

About N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide

N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (PubChem CID 4223092) has the molecular formula C29H29F2N3O3S and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
PubChem CID4223092
Molecular FormulaC29H29F2N3O3S
Molecular Weight537.63 g/mol
Exact Mass537.19
IUPAC NameN-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2ccc(OC(F)F)cc2)N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C29H29F2N3O3S/c1-19-20(2)38-28(32-27(35)24-9-6-18-36-24)25(19)26(21-10-12-23(13-11-21)37-29(30)31)34-16-14-33(15-17-34)22-7-4-3-5-8-22/h3-13,18,26,29H,14-17H2,1-2H3,(H,32,35)
InChIKeyGPKUYHLSULCBRB-UHFFFAOYSA-N
XLogP6.72
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4,5-dimethyl-3-[(S)-(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 1280485
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
N-[3-[[4-(difluoromethoxy)phenyl]-(4-methylpiperidin-1-yl)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 46740194
N-[4,5-dimethyl-3-[morpholin-4-yl(pyridin-3-yl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 3856176
N-[3-[(S)-[4-(difluoromethoxy)phenyl]-piperidin-1-ylmethyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93479088
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[3-[[3-methoxy-4-(2-methylpropoxy)phenyl]-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 4825625
N-[4,5-dimethyl-3-[(S)-morpholin-4-yl(phenyl)methyl]thiophen-2-yl]-4-methoxybenzamide
CID 1382592
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 4586270
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide (CID 4223092) is N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2ccc(OC(F)F)cc2)N2CCN(c3ccccc3)CC2)c1C.
What is the InChIKey of N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
The InChIKey is GPKUYHLSULCBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3S/c1-19-20(2)38-28(32-27(35)24-9-6-18-36-24)25(19)26(21-10-12-23(13-11-21)37-29(30)31)34-16-14-33(15-17-34)22-7-4-3-5-8-22/h3-13,18,26,29H,14-17H2,1-2H3,(H,32,35).
What are the key properties of N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide?
N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(difluoromethoxy)phenyl]-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4223092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).