ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C29H38N6O2S — CID 143205190

IUPACethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC.O=C(NCCN1CCCC1)c1c(=O)c2ccc(NCCN3CCCC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C27H32N6O2S.C2H6/c34-24-19-9-10-22(28-11-17-31-13-3-4-14-31)30-25(19)33-20-7-1-2-8-21(20)36-27(33)23(24)26(35)29-12-18-32-15-5-6-16-32;1-2/h1-2,7-10H,3-6,11-18H2,(H,28,30)(H,29,35);1-2H3
InChIKeyMMUARVBDMNQQTI-UHFFFAOYSA-N
MW534.73 g/mol
LogP4.42
Rot. Bonds8

About ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 143205190) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Nameethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID143205190
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Nameethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC.O=C(NCCN1CCCC1)c1c(=O)c2ccc(NCCN3CCCC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C27H32N6O2S.C2H6/c34-24-19-9-10-22(28-11-17-31-13-3-4-14-31)30-25(19)33-20-7-1-2-8-21(20)36-27(33)23(24)26(35)29-12-18-32-15-5-6-16-32;1-2/h1-2,7-10H,3-6,11-18H2,(H,28,30)(H,29,35);1-2H3
InChIKeyMMUARVBDMNQQTI-UHFFFAOYSA-N
XLogP4.42
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 143205190) is ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CC.O=C(NCCN1CCCC1)c1c(=O)c2ccc(NCCN3CCCC3)nc2n2c1sc1ccccc12.
What is the InChIKey of ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is MMUARVBDMNQQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S.C2H6/c34-24-19-9-10-22(28-11-17-31-13-3-4-14-31)30-25(19)33-20-7-1-2-8-21(20)36-27(33)23(24)26(35)29-12-18-32-15-5-6-16-32;1-2/h1-2,7-10H,3-6,11-18H2,(H,28,30)(H,29,35);1-2H3.
What are the key properties of ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 143205190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).