2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C28H32N6O3S — CID 59516580

IUPAC2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NCCC4CCCN4C)c4sc5ccccc5n4c3n2)CC1
InChIInChI=1S/C28H32N6O3S/c1-18(35)32-14-16-33(17-15-32)23-10-9-20-25(36)24(27(37)29-12-11-19-6-5-13-31(19)2)28-34(26(20)30-23)21-7-3-4-8-22(21)38-28/h3-4,7-10,19H,5-6,11-17H2,1-2H3,(H,29,37)
InChIKeyCWACMUDTPPTJFE-UHFFFAOYSA-N
MW532.67 g/mol
LogP2.94
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 59516580) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID59516580
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NCCC4CCCN4C)c4sc5ccccc5n4c3n2)CC1
InChIInChI=1S/C28H32N6O3S/c1-18(35)32-14-16-33(17-15-32)23-10-9-20-25(36)24(27(37)29-12-11-19-6-5-13-31(19)2)28-34(26(20)30-23)21-7-3-4-8-22(21)38-28/h3-4,7-10,19H,5-6,11-17H2,1-2H3,(H,29,37)
InChIKeyCWACMUDTPPTJFE-UHFFFAOYSA-N
XLogP2.94
TPSA90.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 59516580) is 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NCCC4CCCN4C)c4sc5ccccc5n4c3n2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is CWACMUDTPPTJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-18(35)32-14-16-33(17-15-32)23-10-9-20-25(36)24(27(37)29-12-11-19-6-5-13-31(19)2)28-34(26(20)30-23)21-7-3-4-8-22(21)38-28/h3-4,7-10,19H,5-6,11-17H2,1-2H3,(H,29,37).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 59516580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).