7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C22H25N3O4S2 — CID 53121941

IUPAC7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2N1
InChIInChI=1S/C22H25N3O4S2/c26-21-8-14-30-20-7-6-18(16-19(20)23-21)31(28,29)15-9-22(27)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h1-7,16H,8-15H2,(H,23,26)
InChIKeyMRVNUTRMYFCHFT-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.63
Rot. Bonds5

About 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 53121941) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID53121941
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2N1
InChIInChI=1S/C22H25N3O4S2/c26-21-8-14-30-20-7-6-18(16-19(20)23-21)31(28,29)15-9-22(27)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h1-7,16H,8-15H2,(H,23,26)
InChIKeyMRVNUTRMYFCHFT-UHFFFAOYSA-N
XLogP2.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121939
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122003
1,3-dimethyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonylbenzimidazol-2-one
CID 46377655
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121983
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121942
N-[(3-methoxyphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121967
6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551389
3-(benzenesulfonyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 2424550
7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53122035

Frequently Asked Questions

What is the IUPAC name of 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 53121941) is 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2N1.
What is the InChIKey of 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is MRVNUTRMYFCHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c26-21-8-14-30-20-7-6-18(16-19(20)23-21)31(28,29)15-9-22(27)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h1-7,16H,8-15H2,(H,23,26).
What are the key properties of 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 459.59 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 53121941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).