2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol

C18H21ClN4OS — CID 69214830

IUPAC2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
SMILESCc1cc2c(s1)NC=c1cc(Cl)cnc1=C2N1CCNC(CCO)C1
InChIInChI=1S/C18H21ClN4OS/c1-11-6-15-17(23-4-3-20-14(10-23)2-5-24)16-12(7-13(19)9-21-16)8-22-18(15)25-11/h6-9,14,20,22,24H,2-5,10H2,1H3
InChIKeyIQBOWVUQWBVBMD-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol

2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol (PubChem CID 69214830) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
PubChem CID69214830
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
SMILESCc1cc2c(s1)NC=c1cc(Cl)cnc1=C2N1CCNC(CCO)C1
InChIInChI=1S/C18H21ClN4OS/c1-11-6-15-17(23-4-3-20-14(10-23)2-5-24)16-12(7-13(19)9-21-16)8-22-18(15)25-11/h6-9,14,20,22,24H,2-5,10H2,1H3
InChIKeyIQBOWVUQWBVBMD-UHFFFAOYSA-N
XLogP1.08
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(11,12-difluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol
CID 69214338
2-[4-(8-fluoro-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]ethanol
CID 69215018
12-chloro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214974
2-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214894
2-[3-(2-phenylethyl)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
CID 69486957
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69214282
1-(4-chlorophenyl)-3-propylpiperazine
CID 64925256
2-[4-(5-amino-1,3,4-thiadiazol-2-yl)piperazin-2-yl]ethanol
CID 57317270
2-[3-(2-methoxyethyl)piperazin-1-yl]-5-(3,3,3-trifluoropropyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
CID 69211659
2-[(2S)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-2-yl]ethanol
CID 134183970
(3R)-1-(3,5-difluoro-2-pyridinyl)-3-ethylpiperazine
CID 144656704
2-methyl-4-[(3S)-3-(4-phenylbutyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135932151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol (CID 69214830) is 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol is Cc1cc2c(s1)NC=c1cc(Cl)cnc1=C2N1CCNC(CCO)C1.
What is the InChIKey of 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
The InChIKey is IQBOWVUQWBVBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-11-6-15-17(23-4-3-20-14(10-23)2-5-24)16-12(7-13(19)9-21-16)8-22-18(15)25-11/h6-9,14,20,22,24H,2-5,10H2,1H3.
What are the key properties of 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol?
2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol has a molecular weight of 376.91 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-chloro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 69214830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).