5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C23H29ClN4O4S — CID 169138287

IUPAC5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESNC(=O)C1OC2(CCN(Cc3cnn(CC4(O)CCS(=O)CC4)c3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H29ClN4O4S/c24-17-1-2-18-19(11-17)23(32-20(18)21(25)29)3-7-27(8-4-23)13-16-12-26-28(14-16)15-22(30)5-9-33(31)10-6-22/h1-2,11-12,14,20,30H,3-10,13,15H2,(H2,25,29)
InChIKeyGWRMSSAOSVWWFQ-UHFFFAOYSA-N
MW493.03 g/mol
LogP1.86
Rot. Bonds5

About 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 169138287) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID169138287
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESNC(=O)C1OC2(CCN(Cc3cnn(CC4(O)CCS(=O)CC4)c3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C23H29ClN4O4S/c24-17-1-2-18-19(11-17)23(32-20(18)21(25)29)3-7-27(8-4-23)13-16-12-26-28(14-16)15-22(30)5-9-33(31)10-6-22/h1-2,11-12,14,20,30H,3-10,13,15H2,(H2,25,29)
InChIKeyGWRMSSAOSVWWFQ-UHFFFAOYSA-N
XLogP1.86
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138205
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
5-chloro-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137889
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 170107957
5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138385
5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170113226
5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170107956
1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]-5-(trifluoromethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137976
5-methoxy-N-methyl-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138259
[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl] carbamate
CID 175285340
2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
CID 169138418
4-(aminomethyl)-1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 82298989

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 169138287) is 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is NC(=O)C1OC2(CCN(Cc3cnn(CC4(O)CCS(=O)CC4)c3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is GWRMSSAOSVWWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c24-17-1-2-18-19(11-17)23(32-20(18)21(25)29)3-7-27(8-4-23)13-16-12-26-28(14-16)15-22(30)5-9-33(31)10-6-22/h1-2,11-12,14,20,30H,3-10,13,15H2,(H2,25,29).
What are the key properties of 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 493.03 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 169138287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).