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

C21H26N6O4S — CID 162668467

IUPAC1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nccc(COc2cc(OC)c3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)n1
InChIInChI=1S/C21H26N6O4S/c1-22-20(29)27-19-23-8-7-12(24-19)11-31-13-9-16(30-2)18-17(10-13)32-21(26-18)25-14-5-3-4-6-15(14)28/h7-10,14-15,28H,3-6,11H2,1-2H3,(H,25,26)(H2,22,23,24,27,29)/t14-,15-/m0/s1
InChIKeyKKSKMVMNCUHWCH-GJZGRUSLSA-N
MW458.54 g/mol
LogP3.14
Rot. Bonds7

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

1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea (PubChem CID 162668467) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea
PubChem CID162668467
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nccc(COc2cc(OC)c3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)n1
InChIInChI=1S/C21H26N6O4S/c1-22-20(29)27-19-23-8-7-12(24-19)11-31-13-9-16(30-2)18-17(10-13)32-21(26-18)25-14-5-3-4-6-15(14)28/h7-10,14-15,28H,3-6,11H2,1-2H3,(H,25,26)(H2,22,23,24,27,29)/t14-,15-/m0/s1
InChIKeyKKSKMVMNCUHWCH-GJZGRUSLSA-N
XLogP3.14
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea 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
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-(1S,2S)-2-[[4-methoxy-6-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 162656137
trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-7-chloro-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135156976
trans-(1S,2S)-2-[[6-[(2-aminopyrimidin-4-yl)methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135157025
trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169539
trans-(1S,2S)-2-[[4-methoxy-6-[[2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 135169540
N-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]-2-pyridinyl]acetamide
CID 160591503
1-[4-(2-Aminopyrimidin-4-yl)oxyphenyl]-3-(1,3-benzothiazol-2-yl)urea
CID 118731590
N-(2,4-dimethoxyphenyl)-4-[2-(2-methoxyethoxy)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 145951798
4-(2-butoxy-4-methyl-1,3-thiazol-5-yl)-N-(2,4-dimethoxyphenyl)pyrimidin-2-amine
CID 145951984
5-[2-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 145959793

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea?
The IUPAC name of 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea (CID 162668467) is 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea?
The canonical SMILES for 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea is CNC(=O)Nc1nccc(COc2cc(OC)c3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)n1.
What is the InChIKey of 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea?
The InChIKey is KKSKMVMNCUHWCH-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-22-20(29)27-19-23-8-7-12(24-19)11-31-13-9-16(30-2)18-17(10-13)32-21(26-18)25-14-5-3-4-6-15(14)28/h7-10,14-15,28H,3-6,11H2,1-2H3,(H,25,26)(H2,22,23,24,27,29)/t14-,15-/m0/s1.
What are the key properties of 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea?
1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea has a molecular weight of 458.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-4-methoxy-1,3-benzothiazol-6-yl]oxymethyl]pyrimidin-2-yl]-3-methylurea is sourced from PubChem (CID 162668467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).