N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide

C22H26N4O4S — CID 160591503

IUPACN-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide
SMILESCOc1cc(OCc2ccnc(NC(C)=O)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C22H26N4O4S/c1-13(27)24-20-9-14(7-8-23-20)12-30-15-10-18(29-2)21-19(11-15)31-22(26-21)25-16-5-3-4-6-17(16)28/h7-11,16-17,28H,3-6,12H2,1-2H3,(H,25,26)(H,23,24,27)/t16-,17-/m1/s1
InChIKeyRDBUGEQMUYFTQS-IAGOWNOFSA-N
MW442.54 g/mol
LogP3.95
Rot. Bonds7

About N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide

N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide (PubChem CID 160591503) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide
PubChem CID160591503
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide
SMILESCOc1cc(OCc2ccnc(NC(C)=O)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12
InChIInChI=1S/C22H26N4O4S/c1-13(27)24-20-9-14(7-8-23-20)12-30-15-10-18(29-2)21-19(11-15)31-22(26-21)25-16-5-3-4-6-17(16)28/h7-11,16-17,28H,3-6,12H2,1-2H3,(H,25,26)(H,23,24,27)/t16-,17-/m1/s1
InChIKeyRDBUGEQMUYFTQS-IAGOWNOFSA-N
XLogP3.95
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 154025206
[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
CID 46209386
trans-(1S,2S)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169350
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169357
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169477
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-chloro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162652017
trans-(1R,2R)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-4-fluoro-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162661076
1-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
CID 59351288
trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135157025
6-[(2-amino-4-pyridinyl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135157043
N-cyclohexyl-6-(pyridin-4-ylmethoxy)-1,3-benzothiazol-2-amine
CID 135157068
cis-(1R,2S)-2-[[6-[(2-amino-3-chloro-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169500

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide (CID 160591503) is N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide is COc1cc(OCc2ccnc(NC(C)=O)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12.
What is the InChIKey of N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide?
The InChIKey is RDBUGEQMUYFTQS-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13(27)24-20-9-14(7-8-23-20)12-30-15-10-18(29-2)21-19(11-15)31-22(26-21)25-16-5-3-4-6-17(16)28/h7-11,16-17,28H,3-6,12H2,1-2H3,(H,25,26)(H,23,24,27)/t16-,17-/m1/s1.
What are the key properties of N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide?
N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 160591503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).