[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol

C24H25N5OS — CID 144605955

IUPAC[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol
SMILESCc1nc(Nc2ccncc2)cc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H25N5OS/c1-15-23(24-29-19-4-2-3-5-21(19)31-24)20(27-18-7-6-16(12-18)14-30)13-22(26-15)28-17-8-10-25-11-9-17/h2-5,8-11,13,16,18,30H,6-7,12,14H2,1H3,(H2,25,26,27,28)
InChIKeyGEPPMPYAQSEIMK-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.38
Rot. Bonds6

About [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol

[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol (PubChem CID 144605955) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol
PubChem CID144605955
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol
SMILESCc1nc(Nc2ccncc2)cc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H25N5OS/c1-15-23(24-29-19-4-2-3-5-21(19)31-24)20(27-18-7-6-16(12-18)14-30)13-22(26-15)28-17-8-10-25-11-9-17/h2-5,8-11,13,16,18,30H,6-7,12,14H2,1H3,(H2,25,26,27,28)
InChIKeyGEPPMPYAQSEIMK-UHFFFAOYSA-N
XLogP5.38
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol (CID 144605955) is [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol is Cc1nc(Nc2ccncc2)cc(NC2CCC(CO)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol?
The InChIKey is GEPPMPYAQSEIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-15-23(24-29-19-4-2-3-5-21(19)31-24)20(27-18-7-6-16(12-18)14-30)13-22(26-15)28-17-8-10-25-11-9-17/h2-5,8-11,13,16,18,30H,6-7,12,14H2,1H3,(H2,25,26,27,28).
What are the key properties of [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol?
[3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol has a molecular weight of 431.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(1,3-benzothiazol-2-yl)-2-methyl-6-(pyridin-4-ylamino)-4-pyridinyl]amino]cyclopentyl]methanol is sourced from PubChem (CID 144605955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).