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

C20H21N5OS — CID 134465659

IUPACtrans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESC#Cc1cncc(NCc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)n1
InChIInChI=1S/C20H21N5OS/c1-2-14-11-21-12-19(23-14)22-10-13-7-8-16-18(9-13)27-20(25-16)24-15-5-3-4-6-17(15)26/h1,7-9,11-12,15,17,26H,3-6,10H2,(H,22,23)(H,24,25)/t15-,17-/m1/s1
InChIKeyXJPANHCWTRBKOM-NVXWUHKLSA-N
MW379.49 g/mol
LogP3.40
Rot. Bonds5

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

trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 134465659) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID134465659
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Nametrans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESC#Cc1cncc(NCc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)n1
InChIInChI=1S/C20H21N5OS/c1-2-14-11-21-12-19(23-14)22-10-13-7-8-16-18(9-13)27-20(25-16)24-15-5-3-4-6-17(15)26/h1,7-9,11-12,15,17,26H,3-6,10H2,(H,22,23)(H,24,25)/t15-,17-/m1/s1
InChIKeyXJPANHCWTRBKOM-NVXWUHKLSA-N
XLogP3.40
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[[6-[[[6-(3-morpholin-4-ylprop-1-ynyl)pyrazin-2-yl]amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 134465652
N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
CID 142338325
trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 134465573
6-[[(6-chloropyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine;cyclohexanol
CID 142338312
trans-(1R,2R)-2-[(6-pyridin-3-yloxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 59333446
trans-(1R,2R)-2-[[6-[(3-amino-2H-pyrazin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 141368131
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-[[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-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
trans-(1R,2R)-2-[[6-[(5-bromo-3-pyridinyl)oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 25120618
1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
CID 78107821
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 134465659) is trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is C#Cc1cncc(NCc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)n1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XJPANHCWTRBKOM-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-14-11-21-12-19(23-14)22-10-13-7-8-16-18(9-13)27-20(25-16)24-15-5-3-4-6-17(15)26/h1,7-9,11-12,15,17,26H,3-6,10H2,(H,22,23)(H,24,25)/t15-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 379.49 g/mol, XLogP of 3.40, 5 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-[[(6-ethynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 134465659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).