(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol

C19H18F3N3OS — CID 97008522

IUPAC(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESCc1nc(NC[C@@H](O)c2ccccc2C(F)(F)F)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H18F3N3OS/c1-10-24-17(16-12-6-4-8-15(12)27-18(16)25-10)23-9-14(26)11-5-2-3-7-13(11)19(20,21)22/h2-3,5,7,14,26H,4,6,8-9H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyIKHMAYQDGXZDDE-CQSZACIVSA-N
MW393.43 g/mol
LogP4.65
Rot. Bonds4

About (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol

(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 97008522) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID97008522
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESCc1nc(NC[C@@H](O)c2ccccc2C(F)(F)F)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H18F3N3OS/c1-10-24-17(16-12-6-4-8-15(12)27-18(16)25-10)23-9-14(26)11-5-2-3-7-13(11)19(20,21)22/h2-3,5,7,14,26H,4,6,8-9H2,1H3,(H,23,24,25)/t14-/m1/s1
InChIKeyIKHMAYQDGXZDDE-CQSZACIVSA-N
XLogP4.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[(1S)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-phenylethyl]azanium
CID 2455281
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
(1R)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-thiophen-2-ylethane-1,2-diamine
CID 9195621
1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 42909477
(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 7987652
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
N,N-dimethyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9339663
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
N-[(2-methoxy-3-pyridinyl)methyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826150
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol (CID 97008522) is (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol is Cc1nc(NC[C@@H](O)c2ccccc2C(F)(F)F)c2c3c(sc2n1)CCC3.
What is the InChIKey of (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is IKHMAYQDGXZDDE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-10-24-17(16-12-6-4-8-15(12)27-18(16)25-10)23-9-14(26)11-5-2-3-7-13(11)19(20,21)22/h2-3,5,7,14,26H,4,6,8-9H2,1H3,(H,23,24,25)/t14-/m1/s1.
What are the key properties of (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol?
(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 393.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 97008522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).