trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C18H23N5OS — CID 141368131

IUPACtrans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNC1=NC=CN(Cc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)C1
InChIInChI=1S/C18H23N5OS/c19-17-11-23(8-7-20-17)10-12-5-6-14-16(9-12)25-18(22-14)21-13-3-1-2-4-15(13)24/h5-9,13,15,24H,1-4,10-11H2,(H2,19,20)(H,21,22)/t13-,15-/m1/s1
InChIKeyRQAPGJSQQCOFQT-UKRRQHHQSA-N
MW357.48 g/mol
LogP2.66
Rot. Bonds4

About trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 141368131) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID141368131
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Nametrans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESNC1=NC=CN(Cc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)C1
InChIInChI=1S/C18H23N5OS/c19-17-11-23(8-7-20-17)10-12-5-6-14-16(9-12)25-18(22-14)21-13-3-1-2-4-15(13)24/h5-9,13,15,24H,1-4,10-11H2,(H2,19,20)(H,21,22)/t13-,15-/m1/s1
InChIKeyRQAPGJSQQCOFQT-UKRRQHHQSA-N
XLogP2.66
TPSA86.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
cis-(1S,2R)-2-[[6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549722
trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498450
trans-(1R,2R)-2-[[6-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 86681153
trans-(1R,2R)-2-[[6-[[5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 86681118
1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
CID 78107821
2-[[6-[(5-methylsulfonylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 78107776
trans-(1R,2R)-2-[[6-[[6-(methylsulfanylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71550850
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
trans-(1R,2R)-2-[[6-[[6-(2-hydroxypropan-2-yl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549176
2-[[6-[[5-(2-hydroxyethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498779
(1R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169566

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 141368131) is trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is NC1=NC=CN(Cc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)C1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is RQAPGJSQQCOFQT-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H23N5OS/c19-17-11-23(8-7-20-17)10-12-5-6-14-16(9-12)25-18(22-14)21-13-3-1-2-4-15(13)24/h5-9,13,15,24H,1-4,10-11H2,(H2,19,20)(H,21,22)/t13-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 357.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 141368131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).