4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

C22H31N5OS — CID 135430685

IUPAC4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
SMILESCOCCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C(C)C)nc32)CCN1C
InChIInChI=1S/C22H31N5OS/c1-15(2)21-25-19-20(23-17-9-5-6-10-18(17)24-22(19)29-21)27-12-11-26(3)16(14-27)8-7-13-28-4/h5-6,9-10,15-16,24H,7-8,11-14H2,1-4H3/t16-/m0/s1
InChIKeyLJBLRMISSCCBSR-INIZCTEOSA-N
MW413.59 g/mol
LogP4.44
Rot. Bonds5

About 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine

4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine (PubChem CID 135430685) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
PubChem CID135430685
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
SMILESCOCCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C(C)C)nc32)CCN1C
InChIInChI=1S/C22H31N5OS/c1-15(2)21-25-19-20(23-17-9-5-6-10-18(17)24-22(19)29-21)27-12-11-26(3)16(14-27)8-7-13-28-4/h5-6,9-10,15-16,24H,7-8,11-14H2,1-4H3/t16-/m0/s1
InChIKeyLJBLRMISSCCBSR-INIZCTEOSA-N
XLogP4.44
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
CID 11168282
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135525306
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine
CID 11465942
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride
CID 137194528
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-methylthieno[2,3-b][1,5]benzothiazepine
CID 58758652
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
4-[(3S)-3-[2-(4-fluorocyclohexa-2,4-dien-1-yl)ethyl]piperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 163879412
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine
CID 11363149
2-[4-cyclopropyl-3-(2-methoxyethyl)piperazin-1-yl]-5-propan-2-yl-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene;dihydrochloride
CID 69213848

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
The IUPAC name of 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine (CID 135430685) is 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine.
What is the SMILES notation for 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
The canonical SMILES for 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine is COCCC[C@H]1CN(C2=Nc3ccccc3Nc3sc(C(C)C)nc32)CCN1C.
What is the InChIKey of 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
The InChIKey is LJBLRMISSCCBSR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-15(2)21-25-19-20(23-17-9-5-6-10-18(17)24-22(19)29-21)27-12-11-26(3)16(14-27)8-7-13-28-4/h5-6,9-10,15-16,24H,7-8,11-14H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine?
4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine has a molecular weight of 413.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135430685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).