methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate

C21H25N3O3S — CID 1131980

IUPACmethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate
SMILESCCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C21H25N3O3S/c1-4-23(5-2)13-12-20(25)24-16-8-6-7-9-18(16)28-19-11-10-15(14-17(19)24)22-21(26)27-3/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,26)
InChIKeyVOTHKEXFMIFQLK-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.73
Rot. Bonds6

About methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate

methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate (PubChem CID 1131980) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate
PubChem CID1131980
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Namemethyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate
SMILESCCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C21H25N3O3S/c1-4-23(5-2)13-12-20(25)24-16-8-6-7-9-18(16)28-19-11-10-15(14-17(19)24)22-21(26)27-3/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,26)
InChIKeyVOTHKEXFMIFQLK-UHFFFAOYSA-N
XLogP4.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate?
The IUPAC name of methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate (CID 1131980) is methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate.
What is the SMILES notation for methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate?
The canonical SMILES for methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate is CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(NC(=O)OC)cc21.
What is the InChIKey of methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate?
The InChIKey is VOTHKEXFMIFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-23(5-2)13-12-20(25)24-16-8-6-7-9-18(16)28-19-11-10-15(14-17(19)24)22-21(26)27-3/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,26).
What are the key properties of methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate?
methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate has a molecular weight of 399.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[10-[3-(diethylamino)propanoyl]phenothiazin-2-yl]carbamate is sourced from PubChem (CID 1131980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).