trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C19H23N5O3S — CID 135157025

IUPACtrans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C19H23N5O3S/c1-26-15-8-12(27-10-11-6-7-21-18(20)22-11)9-16-17(15)24-19(28-16)23-13-4-2-3-5-14(13)25/h6-9,13-14,25H,2-5,10H2,1H3,(H,23,24)(H2,20,21,22)/t13-,14-/m0/s1
InChIKeyQPANAVQRQRUDJJ-KBPBESRZSA-N
MW401.49 g/mol
LogP2.97
Rot. Bonds6

About trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135157025) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID135157025
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Nametrans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIInChI=1S/C19H23N5O3S/c1-26-15-8-12(27-10-11-6-7-21-18(20)22-11)9-16-17(15)24-19(28-16)23-13-4-2-3-5-14(13)25/h6-9,13-14,25H,2-5,10H2,1H3,(H,23,24)(H2,20,21,22)/t13-,14-/m0/s1
InChIKeyQPANAVQRQRUDJJ-KBPBESRZSA-N
XLogP2.97
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 154025206
trans-(1S,2S)-2-[[7-chloro-4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 154025209
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169357
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162656137
6-Methoxy-2-(2-((pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]thiazole hydrochloride
CID 66797146
6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 66797847
trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135156976
trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169539
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169540
N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide
CID 160591503
N-(2,4-dimethoxyphenyl)-4-[4-methyl-2-(2-morpholin-4-ylethylsulfanyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 145949566
N-(2,4-dimethoxyphenyl)-4-[2-(2-methoxyethoxy)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 145951798

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135157025) is trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12.
What is the InChIKey of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is QPANAVQRQRUDJJ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-26-15-8-12(27-10-11-6-7-21-18(20)22-11)9-16-17(15)24-19(28-16)23-13-4-2-3-5-14(13)25/h6-9,13-14,25H,2-5,10H2,1H3,(H,23,24)(H2,20,21,22)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 401.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135157025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).