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

C27H34N4O3S — CID 159606022

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIInChI=1S/C27H34N4O3S/c1-2-31-13-5-7-19(31)17-29-27(33)23-15-21(11-12-28-23)34-20-9-10-22-25(16-20)35-26(30-22)14-18-6-3-4-8-24(18)32/h9-12,15-16,18-19,24,32H,2-8,13-14,17H2,1H3,(H,29,33)/t18-,19-,24+/m0/s1
InChIKeyMMBZIDPHVYULHG-AXHZCLLHSA-N
MW494.66 g/mol
LogP4.79
Rot. Bonds8

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

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 159606022) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
PubChem CID159606022
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIInChI=1S/C27H34N4O3S/c1-2-31-13-5-7-19(31)17-29-27(33)23-15-21(11-12-28-23)34-20-9-10-22-25(16-20)35-26(30-22)14-18-6-3-4-8-24(18)32/h9-12,15-16,18-19,24,32H,2-8,13-14,17H2,1H3,(H,29,33)/t18-,19-,24+/m0/s1
InChIKeyMMBZIDPHVYULHG-AXHZCLLHSA-N
XLogP4.79
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]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
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-(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-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 59563570
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-(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
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
cis-(1R,2S)-2-[[6-[[2-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
CID 162001900
2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537504

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of 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) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CCN1CCC[C@H]1CNC(=O)c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The InChIKey is MMBZIDPHVYULHG-AXHZCLLHSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-2-31-13-5-7-19(31)17-29-27(33)23-15-21(11-12-28-23)34-20-9-10-22-25(16-20)35-26(30-22)14-18-6-3-4-8-24(18)32/h9-12,15-16,18-19,24,32H,2-8,13-14,17H2,1H3,(H,29,33)/t18-,19-,24+/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[2-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 159606022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).