5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide

C25H26N6O2S — CID 123946998

IUPAC5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc3nc(Nc4cccc(NC5CCC(O)CC5)n4)sc3c2)cn1
InChIInChI=1S/C25H26N6O2S/c1-26-24(33)20-12-6-16(14-27-20)15-5-11-19-21(13-15)34-25(29-19)31-23-4-2-3-22(30-23)28-17-7-9-18(32)10-8-17/h2-6,11-14,17-18,32H,7-10H2,1H3,(H,26,33)(H2,28,29,30,31)
InChIKeyKHGNBKNBFNFNTO-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.57
Rot. Bonds6

About 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide

5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 123946998) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide
PubChem CID123946998
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc3nc(Nc4cccc(NC5CCC(O)CC5)n4)sc3c2)cn1
InChIInChI=1S/C25H26N6O2S/c1-26-24(33)20-12-6-16(14-27-20)15-5-11-19-21(13-15)34-25(29-19)31-23-4-2-3-22(30-23)28-17-7-9-18(32)10-8-17/h2-6,11-14,17-18,32H,7-10H2,1H3,(H,26,33)(H2,28,29,30,31)
InChIKeyKHGNBKNBFNFNTO-UHFFFAOYSA-N
XLogP4.57
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide (CID 123946998) is 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc3nc(Nc4cccc(NC5CCC(O)CC5)n4)sc3c2)cn1.
What is the InChIKey of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is KHGNBKNBFNFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-26-24(33)20-12-6-16(14-27-20)15-5-11-19-21(13-15)34-25(29-19)31-23-4-2-3-22(30-23)28-17-7-9-18(32)10-8-17/h2-6,11-14,17-18,32H,7-10H2,1H3,(H,26,33)(H2,28,29,30,31).
What are the key properties of 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide?
5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123946998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).