1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea

C23H33N5O2S — CID 142670724

IUPAC1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea
SMILESCN(C(N)=S)c1ccccc1OCC1CCN(Cc2nccnc2OC(C)(C)C)CC1
InChIInChI=1S/C23H33N5O2S/c1-23(2,3)30-21-18(25-11-12-26-21)15-28-13-9-17(10-14-28)16-29-20-8-6-5-7-19(20)27(4)22(24)31/h5-8,11-12,17H,9-10,13-16H2,1-4H3,(H2,24,31)
InChIKeySGVGPQHAYQGCCD-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.62
Rot. Bonds7

About 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea

1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea (PubChem CID 142670724) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea
PubChem CID142670724
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea
SMILESCN(C(N)=S)c1ccccc1OCC1CCN(Cc2nccnc2OC(C)(C)C)CC1
InChIInChI=1S/C23H33N5O2S/c1-23(2,3)30-21-18(25-11-12-26-21)15-28-13-9-17(10-14-28)16-29-20-8-6-5-7-19(20)27(4)22(24)31/h5-8,11-12,17H,9-10,13-16H2,1-4H3,(H2,24,31)
InChIKeySGVGPQHAYQGCCD-UHFFFAOYSA-N
XLogP3.62
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
CID 23594828
1-methyl-3-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea
CID 22248194
2-[[4-[(2,5-difluorophenoxy)methyl]piperidin-1-yl]methyl]-3-methoxypyrazine
CID 22248304
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone
CID 142816397
2-[[4-[2-(3-fluorothiophen-2-yl)ethyl]piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
CID 22248088
1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-naphthalen-1-ylpropan-1-one
CID 142816330
2-(2,3-difluorophenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone
CID 22248265
4-[(2-fluorophenoxy)methyl]-1-[2-[3-(2-methylbutan-2-yloxy)pyrazin-2-yl]ethyl]azepane
CID 142816391
2-[[4-ethyl-4-(2-phenylethyl)piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
CID 174479394
2-[[4-methoxy-4-(2-phenylethyl)piperidin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]pyrazine
CID 174479392
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea?
The IUPAC name of 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea (CID 142670724) is 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea.
What is the SMILES notation for 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea?
The canonical SMILES for 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea is CN(C(N)=S)c1ccccc1OCC1CCN(Cc2nccnc2OC(C)(C)C)CC1.
What is the InChIKey of 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea?
The InChIKey is SGVGPQHAYQGCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-23(2,3)30-21-18(25-11-12-26-21)15-28-13-9-17(10-14-28)16-29-20-8-6-5-7-19(20)27(4)22(24)31/h5-8,11-12,17H,9-10,13-16H2,1-4H3,(H2,24,31).
What are the key properties of 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea?
1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea has a molecular weight of 443.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]thiourea is sourced from PubChem (CID 142670724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).