1'-[2-(5-acetylthiophen-3-yl)acetyl]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

C28H33N5O4S — CID 131927807

IUPAC1'-[2-(5-acetylthiophen-3-yl)acetyl]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(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)cs1
InChIInChI=1S/C28H33N5O4S/c1-20(34)25-15-22(19-38-25)16-26(35)32-12-8-28(9-13-32)17-23-18-33(31-30-23)11-2-14-37-24-5-3-21(4-6-24)7-10-29-27(28)36/h3-6,15,18-19H,2,7-14,16-17H2,1H3,(H,29,36)
InChIKeySDGBXWPZKADHRZ-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.08
Rot. Bonds3

About 1'-[2-(5-acetylthiophen-3-yl)acetyl]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'-[2-(5-acetylthiophen-3-yl)acetyl]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 131927807) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 1'-[2-(5-acetylthiophen-3-yl)acetyl]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'-[2-(5-acetylthiophen-3-yl)acetyl]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 CID131927807
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name1'-[2-(5-acetylthiophen-3-yl)acetyl]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(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)cs1
InChIInChI=1S/C28H33N5O4S/c1-20(34)25-15-22(19-38-25)16-26(35)32-12-8-28(9-13-32)17-23-18-33(31-30-23)11-2-14-37-24-5-3-21(4-6-24)7-10-29-27(28)36/h3-6,15,18-19H,2,7-14,16-17H2,1H3,(H,29,36)
InChIKeySDGBXWPZKADHRZ-UHFFFAOYSA-N
XLogP3.08
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[2-(5-acetylthiophen-3-yl)acetyl]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

N-[2-(1-butyltriazol-4-yl)propan-2-yl]-2-(4-methoxyphenyl)thiophene-3-carboxamide
CID 164666335
(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
[4-[[1-[(3-Methoxyphenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 166495096
2-methyl-N-[(1R)-1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
CID 171586295
2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
CID 174237726
1-(2-{[(4-methoxyphenyl)acetyl]amino}ethyl)-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 45242395
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165164
4-isopropoxy-N-((1-(thiophen-2-yl)-1H-1,2,3-triazol-4-yl)methyl)benzamide
CID 122245672
4-(propan-2-yloxy)-N-{[1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl]methyl}benzamide
CID 122245941
2-(4-methoxyphenyl)-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
CID 122275686
2-ethoxy-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)benzamide
CID 122275687
4-ethoxy-N-((1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl)methyl)benzamide
CID 122275688

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(5-acetylthiophen-3-yl)acetyl]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'-[2-(5-acetylthiophen-3-yl)acetyl]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 131927807) is 1'-[2-(5-acetylthiophen-3-yl)acetyl]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'-[2-(5-acetylthiophen-3-yl)acetyl]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'-[2-(5-acetylthiophen-3-yl)acetyl]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(CC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)cs1.
What is the InChIKey of 1'-[2-(5-acetylthiophen-3-yl)acetyl]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 SDGBXWPZKADHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-20(34)25-15-22(19-38-25)16-26(35)32-12-8-28(9-13-32)17-23-18-33(31-30-23)11-2-14-37-24-5-3-21(4-6-24)7-10-29-27(28)36/h3-6,15,18-19H,2,7-14,16-17H2,1H3,(H,29,36).
What are the key properties of 1'-[2-(5-acetylthiophen-3-yl)acetyl]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'-[2-(5-acetylthiophen-3-yl)acetyl]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 535.67 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(5-acetylthiophen-3-yl)acetyl]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 131927807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).