1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

C29H36N4O3S — CID 67851614

IUPAC1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)N3CCCC4(CCCCC4)C3)C2=O)c1
InChIInChI=1S/C29H36N4O3S/c1-21-9-7-10-22(17-21)30-28(36)31-23-19-37-25-12-4-3-11-24(25)33(27(23)35)18-26(34)32-16-8-15-29(20-32)13-5-2-6-14-29/h3-4,7,9-12,17,23H,2,5-6,8,13-16,18-20H2,1H3,(H2,30,31,36)
InChIKeyKGPFLFMEULZRJB-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.20
Rot. Bonds4

About 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 67851614) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID67851614
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)N3CCCC4(CCCCC4)C3)C2=O)c1
InChIInChI=1S/C29H36N4O3S/c1-21-9-7-10-22(17-21)30-28(36)31-23-19-37-25-12-4-3-11-24(25)33(27(23)35)18-26(34)32-16-8-15-29(20-32)13-5-2-6-14-29/h3-4,7,9-12,17,23H,2,5-6,8,13-16,18-20H2,1H3,(H2,30,31,36)
InChIKeyKGPFLFMEULZRJB-UHFFFAOYSA-N
XLogP5.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (CID 67851614) is 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)N3CCCC4(CCCCC4)C3)C2=O)c1.
What is the InChIKey of 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is KGPFLFMEULZRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-21-9-7-10-22(17-21)30-28(36)31-23-19-37-25-12-4-3-11-24(25)33(27(23)35)18-26(34)32-16-8-15-29(20-32)13-5-2-6-14-29/h3-4,7,9-12,17,23H,2,5-6,8,13-16,18-20H2,1H3,(H2,30,31,36).
What are the key properties of 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 520.70 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-azaspiro[5.5]undecan-2-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 67851614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).