[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C26H32ClN3O4S — CID 19375538

IUPAC[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc(C2Sc3cc(Cl)ccc3N(CCCN3CCN(C)CC3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C26H32ClN3O4S/c1-18(31)34-24-25(19-5-8-21(33-3)9-6-19)35-23-17-20(27)7-10-22(23)30(26(24)32)12-4-11-29-15-13-28(2)14-16-29/h5-10,17,24-25H,4,11-16H2,1-3H3
InChIKeyQDQIPDPGZYDFLZ-UHFFFAOYSA-N
MW518.08 g/mol
LogP4.10
Rot. Bonds7

About [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 19375538) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID19375538
Molecular FormulaC26H32ClN3O4S
Molecular Weight518.08 g/mol
Exact Mass517.18
IUPAC Name[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccc(C2Sc3cc(Cl)ccc3N(CCCN3CCN(C)CC3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C26H32ClN3O4S/c1-18(31)34-24-25(19-5-8-21(33-3)9-6-19)35-23-17-20(27)7-10-22(23)30(26(24)32)12-4-11-29-15-13-28(2)14-16-29/h5-10,17,24-25H,4,11-16H2,1-3H3
InChIKeyQDQIPDPGZYDFLZ-UHFFFAOYSA-N
XLogP4.10
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.08
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 19375538) is [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc(C2Sc3cc(Cl)ccc3N(CCCN3CCN(C)CC3)C(=O)C2OC(C)=O)cc1.
What is the InChIKey of [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is QDQIPDPGZYDFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4S/c1-18(31)34-24-25(19-5-8-21(33-3)9-6-19)35-23-17-20(27)7-10-22(23)30(26(24)32)12-4-11-29-15-13-28(2)14-16-29/h5-10,17,24-25H,4,11-16H2,1-3H3.
What are the key properties of [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 518.08 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-2-(4-methoxyphenyl)-5-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 19375538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).