N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide

C35H39FN4O6S — CID 161153943

IUPACN-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide
SMILESCOc1cc(CN2CCC(NC(=O)c3cc4cc(C(=O)N5CCN(Cc6ccc(C)cc6)CC5)ccc4o3)CC2)ccc1F.O=S=O
InChIInChI=1S/C35H39FN4O4.O2S/c1-24-3-5-25(6-4-24)22-39-15-17-40(18-16-39)35(42)27-8-10-31-28(20-27)21-33(44-31)34(41)37-29-11-13-38(14-12-29)23-26-7-9-30(36)32(19-26)43-2;1-3-2/h3-10,19-21,29H,11-18,22-23H2,1-2H3,(H,37,41);
InChIKeyUPAYWPKPDCSYPA-UHFFFAOYSA-N
MW662.78 g/mol
LogP4.57
Rot. Bonds8

About N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide

N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide (PubChem CID 161153943) has the molecular formula C35H39FN4O6S and a molecular weight of 662.78 g/mol. Its IUPAC name is N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide.

Molecular Properties

Compound NameN-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide
PubChem CID161153943
Molecular FormulaC35H39FN4O6S
Molecular Weight662.78 g/mol
Exact Mass662.26
IUPAC NameN-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide
SMILESCOc1cc(CN2CCC(NC(=O)c3cc4cc(C(=O)N5CCN(Cc6ccc(C)cc6)CC5)ccc4o3)CC2)ccc1F.O=S=O
InChIInChI=1S/C35H39FN4O4.O2S/c1-24-3-5-25(6-4-24)22-39-15-17-40(18-16-39)35(42)27-8-10-31-28(20-27)21-33(44-31)34(41)37-29-11-13-38(14-12-29)23-26-7-9-30(36)32(19-26)43-2;1-3-2/h3-10,19-21,29H,11-18,22-23H2,1-2H3,(H,37,41);
InChIKeyUPAYWPKPDCSYPA-UHFFFAOYSA-N
XLogP4.57
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide with MolForge

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Launch Full Analysis

Related Compounds

1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309
5-[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl]oxy-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 66757287
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 55837219
2-[4-(5-chloro-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 31427597
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-7-methoxy-4-oxochromene-2-carboxamide
CID 11633561
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 67943148
7-fluoro-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11509431
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 146676198
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 159102761

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide?
The IUPAC name of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide (CID 161153943) is N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide.
What is the SMILES notation for N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide?
The canonical SMILES for N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide is COc1cc(CN2CCC(NC(=O)c3cc4cc(C(=O)N5CCN(Cc6ccc(C)cc6)CC5)ccc4o3)CC2)ccc1F.O=S=O.
What is the InChIKey of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide?
The InChIKey is UPAYWPKPDCSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4.O2S/c1-24-3-5-25(6-4-24)22-39-15-17-40(18-16-39)35(42)27-8-10-31-28(20-27)21-33(44-31)34(41)37-29-11-13-38(14-12-29)23-26-7-9-30(36)32(19-26)43-2;1-3-2/h3-10,19-21,29H,11-18,22-23H2,1-2H3,(H,37,41);.
What are the key properties of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide?
N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide has a molecular weight of 662.78 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-5-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide;sulfur dioxide is sourced from PubChem (CID 161153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).