N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide

C29H35N3O4S — CID 3745381

IUPACN-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2CCCCC2NC(=O)c2ccccc2)C3)s1
InChIInChI=1S/C29H35N3O4S/c1-20(33)24-11-12-25(37-24)28(36)31-16-13-29(14-17-31)15-18-32(19-29)27(35)22-9-5-6-10-23(22)30-26(34)21-7-3-2-4-8-21/h2-4,7-8,11-12,22-23H,5-6,9-10,13-19H2,1H3,(H,30,34)
InChIKeyFUQRKMUFMHKWPV-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.39
Rot. Bonds5

About N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide

N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide (PubChem CID 3745381) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
PubChem CID3745381
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2CCCCC2NC(=O)c2ccccc2)C3)s1
InChIInChI=1S/C29H35N3O4S/c1-20(33)24-11-12-25(37-24)28(36)31-16-13-29(14-17-31)15-18-32(19-29)27(35)22-9-5-6-10-23(22)30-26(34)21-7-3-2-4-8-21/h2-4,7-8,11-12,22-23H,5-6,9-10,13-19H2,1H3,(H,30,34)
InChIKeyFUQRKMUFMHKWPV-UHFFFAOYSA-N
XLogP4.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide (CID 3745381) is N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2CCCCC2NC(=O)c2ccccc2)C3)s1.
What is the InChIKey of N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?
The InChIKey is FUQRKMUFMHKWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-20(33)24-11-12-25(37-24)28(36)31-16-13-29(14-17-31)15-18-32(19-29)27(35)22-9-5-6-10-23(22)30-26(34)21-7-3-2-4-8-21/h2-4,7-8,11-12,22-23H,5-6,9-10,13-19H2,1H3,(H,30,34).
What are the key properties of N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?
N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide has a molecular weight of 521.68 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 3745381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).