1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile

C30H41N5O2S — CID 139680523

IUPAC1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
SMILESCCN(CC)C(C)CCOc1c(C#N)c(C#N)c(OCCC(C)N(CC)CC)c2c1Nc1ccccc1S2
InChIInChI=1S/C30H41N5O2S/c1-7-34(8-2)21(5)15-17-36-28-23(19-31)24(20-32)29(37-18-16-22(6)35(9-3)10-4)30-27(28)33-25-13-11-12-14-26(25)38-30/h11-14,21-22,33H,7-10,15-18H2,1-6H3
InChIKeyYETWPJOVGABTCQ-UHFFFAOYSA-N
MW535.76 g/mol
LogP6.64
Rot. Bonds14

About 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile

1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile (PubChem CID 139680523) has the molecular formula C30H41N5O2S and a molecular weight of 535.76 g/mol. Its IUPAC name is 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
PubChem CID139680523
Molecular FormulaC30H41N5O2S
Molecular Weight535.76 g/mol
Exact Mass535.30
IUPAC Name1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
SMILESCCN(CC)C(C)CCOc1c(C#N)c(C#N)c(OCCC(C)N(CC)CC)c2c1Nc1ccccc1S2
InChIInChI=1S/C30H41N5O2S/c1-7-34(8-2)21(5)15-17-36-28-23(19-31)24(20-32)29(37-18-16-22(6)35(9-3)10-4)30-27(28)33-25-13-11-12-14-26(25)38-30/h11-14,21-22,33H,7-10,15-18H2,1-6H3
InChIKeyYETWPJOVGABTCQ-UHFFFAOYSA-N
XLogP6.64
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
CID 139680524
1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
CID 139680561
1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile
CID 144673793
1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
CID 139680521
10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
CID 139680602
N,N-diethyl-2-(10H-phenothiazin-1-yl)propan-1-amine
CID 172808842
1,2,3,4-tetramethyl-10H-phenothiazine
CID 91137984
1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481491
2-[2-[ethyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288965
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethane;10H-phenothiazine
CID 90730014

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile?
The IUPAC name of 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile (CID 139680523) is 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile is CCN(CC)C(C)CCOc1c(C#N)c(C#N)c(OCCC(C)N(CC)CC)c2c1Nc1ccccc1S2.
What is the InChIKey of 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile?
The InChIKey is YETWPJOVGABTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2S/c1-7-34(8-2)21(5)15-17-36-28-23(19-31)24(20-32)29(37-18-16-22(6)35(9-3)10-4)30-27(28)33-25-13-11-12-14-26(25)38-30/h11-14,21-22,33H,7-10,15-18H2,1-6H3.
What are the key properties of 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile?
1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile has a molecular weight of 535.76 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).