5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile

C25H24N6O2S — CID 87383077

IUPAC5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc3sc(Nc4cc(CO)cc(NC5CCC(O)CC5)n4)nc23)c1
InChIInChI=1S/C25H24N6O2S/c26-11-16-8-17(13-27-12-16)20-2-1-3-21-24(20)31-25(34-21)30-23-10-15(14-32)9-22(29-23)28-18-4-6-19(33)7-5-18/h1-3,8-10,12-13,18-19,32-33H,4-7,14H2,(H2,28,29,30,31)
InChIKeyIQRRQXNOANQZAF-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.58
Rot. Bonds6

About 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile

5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile (PubChem CID 87383077) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile
PubChem CID87383077
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc3sc(Nc4cc(CO)cc(NC5CCC(O)CC5)n4)nc23)c1
InChIInChI=1S/C25H24N6O2S/c26-11-16-8-17(13-27-12-16)20-2-1-3-21-24(20)31-25(34-21)30-23-10-15(14-32)9-22(29-23)28-18-4-6-19(33)7-5-18/h1-3,8-10,12-13,18-19,32-33H,4-7,14H2,(H2,28,29,30,31)
InChIKeyIQRRQXNOANQZAF-UHFFFAOYSA-N
XLogP4.58
TPSA126.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile (CID 87383077) is 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc3sc(Nc4cc(CO)cc(NC5CCC(O)CC5)n4)nc23)c1.
What is the InChIKey of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile?
The InChIKey is IQRRQXNOANQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c26-11-16-8-17(13-27-12-16)20-2-1-3-21-24(20)31-25(34-21)30-23-10-15(14-32)9-22(29-23)28-18-4-6-19(33)7-5-18/h1-3,8-10,12-13,18-19,32-33H,4-7,14H2,(H2,28,29,30,31).
What are the key properties of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile?
5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile has a molecular weight of 472.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-4-(hydroxymethyl)-2-pyridinyl]amino]-1,3-benzothiazol-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 87383077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).