1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea

C22H27FN4O2S — CID 101436756

IUPAC1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea
SMILESCCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)CCS2
InChIInChI=1S/C22H27FN4O2S/c1-3-10-27(11-4-2)19-14-20-18(25-21(28)9-12-30-20)13-17(19)26-22(29)24-16-7-5-15(23)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyGUQLJCKCAAUPDT-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.53
Rot. Bonds7

About 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea

1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea (PubChem CID 101436756) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea
PubChem CID101436756
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea
SMILESCCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)CCS2
InChIInChI=1S/C22H27FN4O2S/c1-3-10-27(11-4-2)19-14-20-18(25-21(28)9-12-30-20)13-17(19)26-22(29)24-16-7-5-15(23)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeyGUQLJCKCAAUPDT-UHFFFAOYSA-N
XLogP5.53
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea (CID 101436756) is 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea is CCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)CCS2.
What is the InChIKey of 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea?
The InChIKey is GUQLJCKCAAUPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-3-10-27(11-4-2)19-14-20-18(25-21(28)9-12-30-20)13-17(19)26-22(29)24-16-7-5-15(23)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea?
1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea has a molecular weight of 430.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(dipropylamino)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 101436756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).