4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine

C25H29N3O2S — CID 71254306

IUPAC4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine
SMILESCC1=C(c2ccc(OCCCN3CCOCC3)cc2)SC2=NCc3ccccc3CN21
InChIInChI=1S/C25H29N3O2S/c1-19-24(31-25-26-17-21-5-2-3-6-22(21)18-28(19)25)20-7-9-23(10-8-20)30-14-4-11-27-12-15-29-16-13-27/h2-3,5-10H,4,11-18H2,1H3
InChIKeyCLOUPUVCLAWRNH-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.59
Rot. Bonds6

About 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine

4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine (PubChem CID 71254306) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine
PubChem CID71254306
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine
SMILESCC1=C(c2ccc(OCCCN3CCOCC3)cc2)SC2=NCc3ccccc3CN21
InChIInChI=1S/C25H29N3O2S/c1-19-24(31-25-26-17-21-5-2-3-6-22(21)18-28(19)25)20-7-9-23(10-8-20)30-14-4-11-27-12-15-29-16-13-27/h2-3,5-10H,4,11-18H2,1H3
InChIKeyCLOUPUVCLAWRNH-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Triazolo-benzodiazepine derivative 1
CID 71254559
Thiazolo[3,2-b][2,4]benzodiazepine, 5,10-dihydro-3-Methyl-2-[4-[3-[(2R)-2-Methyl-1-pyrrolidinyl]propoxy]phenyl]-
CID 71254303
2-PyrrolidineMethanol, 1-[3-[4-(5,10-dihydro-3-Methylthiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]-, (2S)-
CID 71254397
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1876676
(Z)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-5-(4-methoxybenzylidene)thiazol-4(5H)-one
CID 1881300
4-Ethoxy-1-[3-(2-morpholin-4-ylethyl)-2-(phenylazamethylene)(1,3-thiazolin-4-y l)]benzene
CID 4109003
N-[1-[4-(4-fluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine
CID 53848955
N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-1,5-dihydro-2,4-benzothiazepin-3-amine
CID 54267533
(Z)-N-(4-(4-methoxyphenyl)-5-methyl-3-morpholinothiazol-2(3H)-ylidene)aniline
CID 5301961
(E)-N-(4-(4-ethoxyphenyl)-3-(2-morpholinoethyl)thiazol-2(3H)-ylidene)aniline hydrobromide
CID 16806844
3-(4-Methoxyphenyl)-6,6-dimethyl-2-phenyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
CID 13051922
8-(4-Methoxyphenyl)-13-[(4-methoxyphenyl)methylidene]-11-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2-diene
CID 21786679

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine (CID 71254306) is 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine is CC1=C(c2ccc(OCCCN3CCOCC3)cc2)SC2=NCc3ccccc3CN21.
What is the InChIKey of 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine?
The InChIKey is CLOUPUVCLAWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19-24(31-25-26-17-21-5-2-3-6-22(21)18-28(19)25)20-7-9-23(10-8-20)30-14-4-11-27-12-15-29-16-13-27/h2-3,5-10H,4,11-18H2,1H3.
What are the key properties of 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine?
4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine has a molecular weight of 435.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-methyl-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepin-2-yl)phenoxy]propyl]morpholine is sourced from PubChem (CID 71254306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).