trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C22H25N5O2S — CID 134465573

IUPACtrans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCC#Cc1cncc(NCc2cc(OC)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)n1
InChIInChI=1S/C22H25N5O2S/c1-3-6-15-12-23-13-20(25-15)24-11-14-9-18(29-2)21-19(10-14)30-22(27-21)26-16-7-4-5-8-17(16)28/h9-10,12-13,16-17,28H,4-5,7-8,11H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m1/s1
InChIKeyNQWNXGKVURGUFD-IAGOWNOFSA-N
MW423.54 g/mol
LogP3.79
Rot. Bonds6

About trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 134465573) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID134465573
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Nametrans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCC#Cc1cncc(NCc2cc(OC)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)n1
InChIInChI=1S/C22H25N5O2S/c1-3-6-15-12-23-13-20(25-15)24-11-14-9-18(29-2)21-19(10-14)30-22(27-21)26-16-7-4-5-8-17(16)28/h9-10,12-13,16-17,28H,4-5,7-8,11H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m1/s1
InChIKeyNQWNXGKVURGUFD-IAGOWNOFSA-N
XLogP3.79
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 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) is trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is CC#Cc1cncc(NCc2cc(OC)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)n1.
What is the InChIKey of trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is NQWNXGKVURGUFD-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-6-15-12-23-13-20(25-15)24-11-14-9-18(29-2)21-19(10-14)30-22(27-21)26-16-7-4-5-8-17(16)28/h9-10,12-13,16-17,28H,4-5,7-8,11H2,1-2H3,(H,24,25)(H,26,27)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 423.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 134465573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).