4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide

C26H32N4O3S — CID 158040315

IUPAC4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
SMILESCN1CCCC(NC(=O)c2cc(Oc3ccc4nc(C[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)C1
InChIInChI=1S/C26H32N4O3S/c1-30-12-4-6-18(16-30)28-26(32)22-14-20(10-11-27-22)33-19-8-9-21-24(15-19)34-25(29-21)13-17-5-2-3-7-23(17)31/h8-11,14-15,17-18,23,31H,2-7,12-13,16H2,1H3,(H,28,32)/t17-,18?,23+/m0/s1
InChIKeyFIGRXUDXPWOHPN-MMQQLJCSSA-N
MW480.63 g/mol
LogP4.40
Rot. Bonds6

About 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide

4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 158040315) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
PubChem CID158040315
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide
SMILESCN1CCCC(NC(=O)c2cc(Oc3ccc4nc(C[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)C1
InChIInChI=1S/C26H32N4O3S/c1-30-12-4-6-18(16-30)28-26(32)22-14-20(10-11-27-22)33-19-8-9-21-24(15-19)34-25(29-21)13-17-5-2-3-7-23(17)31/h8-11,14-15,17-18,23,31H,2-7,12-13,16H2,1H3,(H,28,32)/t17-,18?,23+/m0/s1
InChIKeyFIGRXUDXPWOHPN-MMQQLJCSSA-N
XLogP4.40
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159864524
N-ethyl-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 158271800
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159606022
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N,N-dimethylpyridine-2-carboxamide
CID 152984627
cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159645683
cis-(1R,2S)-2-[[6-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 59563570
cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 158728206
cis-(1R,2S)-2-[[6-[[2-(3-methylimidazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159340194
cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 147129468
4-[[2-[[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 147729581
cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 159535285
cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 161435359

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide (CID 158040315) is 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide is CN1CCCC(NC(=O)c2cc(Oc3ccc4nc(C[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)C1.
What is the InChIKey of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide?
The InChIKey is FIGRXUDXPWOHPN-MMQQLJCSSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-30-12-4-6-18(16-30)28-26(32)22-14-20(10-11-27-22)33-19-8-9-21-24(15-19)34-25(29-21)13-17-5-2-3-7-23(17)31/h8-11,14-15,17-18,23,31H,2-7,12-13,16H2,1H3,(H,28,32)/t17-,18?,23+/m0/s1.
What are the key properties of 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide?
4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]-N-(1-methylpiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 158040315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).