2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole

C23H27N5S2 — CID 170276311

IUPAC2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(N2C[C@@H]3C(CSc4nc5ccccc5s4)[C@@H]3C2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C23H27N5S2/c1-14-10-21(26-22(24-14)28-9-5-6-15(28)2)27-11-16-17(12-27)18(16)13-29-23-25-19-7-3-4-8-20(19)30-23/h3-4,7-8,10,15-18H,5-6,9,11-13H2,1-2H3/t15-,16-,17+,18?/m0/s1
InChIKeyFOSBUJJKSJIHHB-XNHLSEOASA-N
MW437.64 g/mol
LogP4.86
Rot. Bonds5

About 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole

2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 170276311) has the molecular formula C23H27N5S2 and a molecular weight of 437.64 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID170276311
Molecular FormulaC23H27N5S2
Molecular Weight437.64 g/mol
Exact Mass437.17
IUPAC Name2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCc1cc(N2C[C@@H]3C(CSc4nc5ccccc5s4)[C@@H]3C2)nc(N2CCC[C@@H]2C)n1
InChIInChI=1S/C23H27N5S2/c1-14-10-21(26-22(24-14)28-9-5-6-15(28)2)27-11-16-17(12-27)18(16)13-29-23-25-19-7-3-4-8-20(19)30-23/h3-4,7-8,10,15-18H,5-6,9,11-13H2,1-2H3/t15-,16-,17+,18?/m0/s1
InChIKeyFOSBUJJKSJIHHB-XNHLSEOASA-N
XLogP4.86
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole 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

2-[[3-[2-(azetidin-1-yl)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 156827538
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 166597444
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
[3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinic acid
CID 166068951
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
sodium [(1R,5S)-3-[2-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanesulfinate
CID 175815171
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
1,3-benzothiazol-2-yl-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333533

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole (CID 170276311) is 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole is Cc1cc(N2C[C@@H]3C(CSc4nc5ccccc5s4)[C@@H]3C2)nc(N2CCC[C@@H]2C)n1.
What is the InChIKey of 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is FOSBUJJKSJIHHB-XNHLSEOASA-N. The full InChI is InChI=1S/C23H27N5S2/c1-14-10-21(26-22(24-14)28-9-5-6-15(28)2)27-11-16-17(12-27)18(16)13-29-23-25-19-7-3-4-8-20(19)30-23/h3-4,7-8,10,15-18H,5-6,9,11-13H2,1-2H3/t15-,16-,17+,18?/m0/s1.
What are the key properties of 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 437.64 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-[6-methyl-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 170276311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).