1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

C28H34N4O3S — CID 19961807

IUPAC1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)N3CCCC4(CCCC4)C3)C2=O)c1
InChIInChI=1S/C28H34N4O3S/c1-20-8-6-9-21(16-20)29-27(35)30-22-18-36-24-11-3-2-10-23(24)32(26(22)34)17-25(33)31-15-7-14-28(19-31)12-4-5-13-28/h2-3,6,8-11,16,22H,4-5,7,12-15,17-19H2,1H3,(H2,29,30,35)
InChIKeyIYCIFDPPDHPNGU-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.81
Rot. Bonds4

About 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 19961807) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID19961807
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC Name1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CSc3ccccc3N(CC(=O)N3CCCC4(CCCC4)C3)C2=O)c1
InChIInChI=1S/C28H34N4O3S/c1-20-8-6-9-21(16-20)29-27(35)30-22-18-36-24-11-3-2-10-23(24)32(26(22)34)17-25(33)31-15-7-14-28(19-31)12-4-5-13-28/h2-3,6,8-11,16,22H,4-5,7,12-15,17-19H2,1H3,(H2,29,30,35)
InChIKeyIYCIFDPPDHPNGU-UHFFFAOYSA-N
XLogP4.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67721461
1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
CID 22871711
1-[5-[2-[(1S)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67722295
1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 22871713
1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201904
1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
CID 19961763
N-(1-methylcyclohexyl)-2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54450140
1-[(3R)-5-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(4-nitrophenyl)urea
CID 22871707
1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201875
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124770
1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10624390

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea (CID 19961807) is 1-[5-[2-(7-azaspiro[4.5]decan-7-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-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-[2-(7-azaspiro[4.5]decan-7-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(CCCC4)C3)C2=O)c1.
What is the InChIKey of 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is IYCIFDPPDHPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-20-8-6-9-21(16-20)29-27(35)30-22-18-36-24-11-3-2-10-23(24)32(26(22)34)17-25(33)31-15-7-14-28(19-31)12-4-5-13-28/h2-3,6,8-11,16,22H,4-5,7,12-15,17-19H2,1H3,(H2,29,30,35).
What are the key properties of 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 506.67 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(7-azaspiro[4.5]decan-7-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 19961807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).