2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

C22H26N4O2S — CID 11999032

IUPAC2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIInChI=1S/C22H26N4O2S/c1-22(2)10-18-19(20(27)24-13-22)29-21(25-18)26-7-8-28-12-15(26)9-14-11-23-17-6-4-3-5-16(14)17/h3-6,11,15,23H,7-10,12-13H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyZCCMLCRXWWFYEG-HNNXBMFYSA-N
MW410.54 g/mol
LogP3.38
Rot. Bonds3

About 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 11999032) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID11999032
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIInChI=1S/C22H26N4O2S/c1-22(2)10-18-19(20(27)24-13-22)29-21(25-18)26-7-8-28-12-15(26)9-14-11-23-17-6-4-3-5-16(14)17/h3-6,11,15,23H,7-10,12-13H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyZCCMLCRXWWFYEG-HNNXBMFYSA-N
XLogP3.38
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one 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 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (CID 11999032) is 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is CC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1.
What is the InChIKey of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is ZCCMLCRXWWFYEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-22(2)10-18-19(20(27)24-13-22)29-21(25-18)26-7-8-28-12-15(26)9-14-11-23-17-6-4-3-5-16(14)17/h3-6,11,15,23H,7-10,12-13H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 410.54 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 11999032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).