4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine

C22H30N4OS — CID 11168282

IUPAC4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Cc3sc(C(C)C)nc32)CCN1C
InChIInChI=1S/C22H30N4OS/c1-15(2)22-24-20-19(28-22)13-16-7-5-6-8-18(16)23-21(20)26-11-10-25(3)17(14-26)9-12-27-4/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeySIFSJCAAMRNKNY-KRWDZBQOSA-N
MW398.58 g/mol
LogP3.90
Rot. Bonds4

About 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine

4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine (PubChem CID 11168282) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine.

Molecular Properties

Compound Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
PubChem CID11168282
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Cc3sc(C(C)C)nc32)CCN1C
InChIInChI=1S/C22H30N4OS/c1-15(2)22-24-20-19(28-22)13-16-7-5-6-8-18(16)23-21(20)26-11-10-25(3)17(14-26)9-12-27-4/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1
InChIKeySIFSJCAAMRNKNY-KRWDZBQOSA-N
XLogP3.90
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine (CID 11168282) is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine.
What is the SMILES notation for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The canonical SMILES for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine is COCC[C@H]1CN(C2=Nc3ccccc3Cc3sc(C(C)C)nc32)CCN1C.
What is the InChIKey of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
The InChIKey is SIFSJCAAMRNKNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-15(2)22-24-20-19(28-22)13-16-7-5-6-8-18(16)23-21(20)26-11-10-25(3)17(14-26)9-12-27-4/h5-8,15,17H,9-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine?
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine has a molecular weight of 398.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine is sourced from PubChem (CID 11168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).