1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C27H33N5O3S — CID 131902296

IUPAC1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESCC(=O)c1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)cs1
InChIInChI=1S/C27H33N5O3S/c1-20(33)25-15-22(19-36-25)17-31-12-8-27(9-13-31)16-23-18-32(30-29-23)11-2-14-35-24-5-3-21(4-6-24)7-10-28-26(27)34/h3-6,15,18-19H,2,7-14,16-17H2,1H3,(H,28,34)
InChIKeyHMXWJTXHDPAOOQ-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.51
Rot. Bonds3

About 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131902296) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID131902296
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESCC(=O)c1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)cs1
InChIInChI=1S/C27H33N5O3S/c1-20(33)25-15-22(19-36-25)17-31-12-8-27(9-13-31)16-23-18-32(30-29-23)11-2-14-35-24-5-3-21(4-6-24)7-10-28-26(27)34/h3-6,15,18-19H,2,7-14,16-17H2,1H3,(H,28,34)
InChIKeyHMXWJTXHDPAOOQ-UHFFFAOYSA-N
XLogP3.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one with MolForge

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Related Compounds

[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902560
[(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903203
N-(2-amino-5-thiophen-2-ylphenyl)-3-[1-[(4-phenoxyphenyl)methyl]triazol-4-yl]propanamide
CID 172451278
N-(2-amino-5-thiophen-2-ylphenyl)-3-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]propanamide
CID 172455939
N-(2-amino-5-thiophen-3-ylphenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propanamide
CID 172461338
N-(2-amino-5-thiophen-2-ylphenyl)-3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propanamide
CID 172461766
N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide
CID 177377002
N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
CID 144993293
N-[2-(1-butyltriazol-4-yl)propan-2-yl]-2-(4-methoxyphenyl)thiophene-3-carboxamide
CID 164666335
[5-(4-Cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 75248182
(15R)-19-fluoro-15-isobutyl-10-(2-thienylacetyl)-2,3,8,9,10,11,12,13,15,16-decahydro-4,7-metheno-1,4,5,6,10,13,16-benzoxahexaazacyclononadecine-14,17-dione
CID 131925006
(3-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 91629913

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131902296) is 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is CC(=O)c1cc(CN2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)cs1.
What is the InChIKey of 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is HMXWJTXHDPAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-20(33)25-15-22(19-36-25)17-31-12-8-27(9-13-31)16-23-18-32(30-29-23)11-2-14-35-24-5-3-21(4-6-24)7-10-28-26(27)34/h3-6,15,18-19H,2,7-14,16-17H2,1H3,(H,28,34).
What are the key properties of 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 507.66 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-acetylthiophen-3-yl)methyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131902296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).