2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol

C24H30N4OS — CID 137448020

IUPAC2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2cc(NC3CCC3)ncc2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H30N4OS/c1-24(2,29)15-10-11-17(12-15)26-20-13-22(27-16-6-5-7-16)25-14-18(20)23-28-19-8-3-4-9-21(19)30-23/h3-4,8-9,13-17,29H,5-7,10-12H2,1-2H3,(H2,25,26,27)
InChIKeyKSPTXKKGEDJJHJ-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.67
Rot. Bonds6

About 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol

2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol (PubChem CID 137448020) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol
PubChem CID137448020
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2cc(NC3CCC3)ncc2-c2nc3ccccc3s2)C1
InChIInChI=1S/C24H30N4OS/c1-24(2,29)15-10-11-17(12-15)26-20-13-22(27-16-6-5-7-16)25-14-18(20)23-28-19-8-3-4-9-21(19)30-23/h3-4,8-9,13-17,29H,5-7,10-12H2,1-2H3,(H2,25,26,27)
InChIKeyKSPTXKKGEDJJHJ-UHFFFAOYSA-N
XLogP5.67
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol with MolForge

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Related Compounds

[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]methanol
CID 137448107
2-[4-[[5-amino-4-[[(3S)-oxolan-3-yl]amino]-2-pyridinyl]amino]cyclohexyl]propan-2-ol
CID 141369484
3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 123373400
5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984073
N-(3-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 43317154
[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol
CID 144605955
3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
CID 123497399
3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 123777854
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 16831200
N-(1,3-benzothiazol-2-ylmethyl)-4-ethylcycloheptan-1-amine
CID 65082467
1-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R,4S)-2-methyloxan-4-yl]urea
CID 97332491
5-(1,3-benzothiazol-2-yl)-4-N-cyclopentyl-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 142615828

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
The IUPAC name of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol (CID 137448020) is 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
The canonical SMILES for 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol is CC(C)(O)C1CCC(Nc2cc(NC3CCC3)ncc2-c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
The InChIKey is KSPTXKKGEDJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-24(2,29)15-10-11-17(12-15)26-20-13-22(27-16-6-5-7-16)25-14-18(20)23-28-19-8-3-4-9-21(19)30-23/h3-4,8-9,13-17,29H,5-7,10-12H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol has a molecular weight of 422.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-pyridinyl]amino]cyclopentyl]propan-2-ol is sourced from PubChem (CID 137448020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).