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

C26H29N5O2S — CID 137448125

IUPAC2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol
SMILESCOc1cc(Nc2cc(NC3CCC(C(C)(C)O)C3)c(-c3nc4ccccc4s3)cn2)ccn1
InChIInChI=1S/C26H29N5O2S/c1-26(2,32)16-8-9-17(12-16)29-21-14-23(30-18-10-11-27-24(13-18)33-3)28-15-19(21)25-31-20-6-4-5-7-22(20)34-25/h4-7,10-11,13-17,32H,8-9,12H2,1-3H3,(H2,27,28,29,30)
InChIKeyWXJUINQTTTYPLV-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.86
Rot. Bonds7

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

2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol (PubChem CID 137448125) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol
PubChem CID137448125
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol
SMILESCOc1cc(Nc2cc(NC3CCC(C(C)(C)O)C3)c(-c3nc4ccccc4s3)cn2)ccn1
InChIInChI=1S/C26H29N5O2S/c1-26(2,32)16-8-9-17(12-16)29-21-14-23(30-18-10-11-27-24(13-18)33-3)28-15-19(21)25-31-20-6-4-5-7-22(20)34-25/h4-7,10-11,13-17,32H,8-9,12H2,1-3H3,(H2,27,28,29,30)
InChIKeyWXJUINQTTTYPLV-UHFFFAOYSA-N
XLogP5.86
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
The IUPAC name of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol (CID 137448125) is 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
The canonical SMILES for 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol is COc1cc(Nc2cc(NC3CCC(C(C)(C)O)C3)c(-c3nc4ccccc4s3)cn2)ccn1.
What is the InChIKey of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
The InChIKey is WXJUINQTTTYPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-26(2,32)16-8-9-17(12-16)29-21-14-23(30-18-10-11-27-24(13-18)33-3)28-15-19(21)25-31-20-6-4-5-7-22(20)34-25/h4-7,10-11,13-17,32H,8-9,12H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol?
2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol has a molecular weight of 475.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-4-pyridinyl)amino]-4-pyridinyl]amino]cyclopentyl]propan-2-ol is sourced from PubChem (CID 137448125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).