1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea

C22H27N5O4S — CID 135169370

IUPAC1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(COc2cc(OC)c3nc(NC4CCCC[C@@H]4O)sc3c2)ccn1
InChIInChI=1S/C22H27N5O4S/c1-23-21(29)26-19-9-13(7-8-24-19)12-31-14-10-17(30-2)20-18(11-14)32-22(27-20)25-15-5-3-4-6-16(15)28/h7-11,15-16,28H,3-6,12H2,1-2H3,(H,25,27)(H2,23,24,26,29)/t15?,16-/m0/s1
InChIKeyAKLAWVRTBKCWCL-LYKKTTPLSA-N
MW457.56 g/mol
LogP3.75
Rot. Bonds7

About 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea

1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea (PubChem CID 135169370) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
PubChem CID135169370
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(COc2cc(OC)c3nc(NC4CCCC[C@@H]4O)sc3c2)ccn1
InChIInChI=1S/C22H27N5O4S/c1-23-21(29)26-19-9-13(7-8-24-19)12-31-14-10-17(30-2)20-18(11-14)32-22(27-20)25-15-5-3-4-6-16(15)28/h7-11,15-16,28H,3-6,12H2,1-2H3,(H,25,27)(H2,23,24,26,29)/t15?,16-/m0/s1
InChIKeyAKLAWVRTBKCWCL-LYKKTTPLSA-N
XLogP3.75
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[4-[[2-[(3,3-difluorocyclohexyl)amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea
CID 135157004
N-[4-[(2-amino-4-methoxy-1,3-benzothiazol-6-yl)oxymethyl]-2-pyridinyl]acetamide;cyclohexanol
CID 142389717
N-cyclohexyl-4-methoxy-6-[[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]methoxy]-1,3-benzothiazol-2-amine
CID 142389736
(1S)-2-[[4-methoxy-6-[[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169669
(1R)-2-[[6-[(2-amino-4-pyridinyl)methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169566
6-[(2-bromo-4-pyridinyl)methoxy]-4-methoxy-N-methyl-1,3-benzothiazol-2-amine;propane
CID 142389739
trans-(1S,2S)-2-[(4-fluoro-6-methoxy-1,3-benzothiazol-2-yl)amino]cyclohexan-1-ol
CID 154025218
trans-(1R,2R)-2-[[4-methoxy-6-[[(6-prop-1-ynylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 134465573
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
CID 172855612
trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89325717
N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 4557888
4-methoxy-2-(methylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea (CID 135169370) is 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(COc2cc(OC)c3nc(NC4CCCC[C@@H]4O)sc3c2)ccn1.
What is the InChIKey of 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea?
The InChIKey is AKLAWVRTBKCWCL-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-23-21(29)26-19-9-13(7-8-24-19)12-31-14-10-17(30-2)20-18(11-14)32-22(27-20)25-15-5-3-4-6-16(15)28/h7-11,15-16,28H,3-6,12H2,1-2H3,(H,25,27)(H2,23,24,26,29)/t15?,16-/m0/s1.
What are the key properties of 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea?
1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea has a molecular weight of 457.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[(2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 135169370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).