3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate

C22H27N3O3S — CID 168720008

IUPAC3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate
SMILESCCC(=O)CCOC(=O)Nc1c(N(CC)CC)ccc2c1Nc1ccccc1S2
InChIInChI=1S/C22H27N3O3S/c1-4-15(26)13-14-28-22(27)24-20-17(25(5-2)6-3)11-12-19-21(20)23-16-9-7-8-10-18(16)29-19/h7-12,23H,4-6,13-14H2,1-3H3,(H,24,27)
InChIKeyIUULPBITQZBIHC-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.66
Rot. Bonds8

About 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate

3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate (PubChem CID 168720008) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate.

Molecular Properties

Compound Name3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate
PubChem CID168720008
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate
SMILESCCC(=O)CCOC(=O)Nc1c(N(CC)CC)ccc2c1Nc1ccccc1S2
InChIInChI=1S/C22H27N3O3S/c1-4-15(26)13-14-28-22(27)24-20-17(25(5-2)6-3)11-12-19-21(20)23-16-9-7-8-10-18(16)29-19/h7-12,23H,4-6,13-14H2,1-3H3,(H,24,27)
InChIKeyIUULPBITQZBIHC-UHFFFAOYSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate?
The IUPAC name of 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate (CID 168720008) is 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate.
What is the SMILES notation for 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate?
The canonical SMILES for 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate is CCC(=O)CCOC(=O)Nc1c(N(CC)CC)ccc2c1Nc1ccccc1S2.
What is the InChIKey of 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate?
The InChIKey is IUULPBITQZBIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-15(26)13-14-28-22(27)24-20-17(25(5-2)6-3)11-12-19-21(20)23-16-9-7-8-10-18(16)29-19/h7-12,23H,4-6,13-14H2,1-3H3,(H,24,27).
What are the key properties of 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate?
3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate has a molecular weight of 413.54 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentyl N-[2-(diethylamino)-10H-phenothiazin-1-yl]carbamate is sourced from PubChem (CID 168720008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).