1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea

C23H32N4O2S — CID 167840619

IUPAC1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCN(C)C3)cs2)ccc1OCC1(C)CCC1
InChIInChI=1S/C23H32N4O2S/c1-16-12-17(7-8-19(16)29-15-23(2)9-5-10-23)21-25-20(14-30-21)26-22(28)24-18-6-4-11-27(3)13-18/h7-8,12,14,18H,4-6,9-11,13,15H2,1-3H3,(H2,24,26,28)/t18-/m0/s1
InChIKeyKXIYWHSKJSEPRO-SFHVURJKSA-N
MW428.60 g/mol
LogP4.90
Rot. Bonds6

About 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea

1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea (PubChem CID 167840619) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
PubChem CID167840619
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCN(C)C3)cs2)ccc1OCC1(C)CCC1
InChIInChI=1S/C23H32N4O2S/c1-16-12-17(7-8-19(16)29-15-23(2)9-5-10-23)21-25-20(14-30-21)26-22(28)24-18-6-4-11-27(3)13-18/h7-8,12,14,18H,4-6,9-11,13,15H2,1-3H3,(H2,24,26,28)/t18-/m0/s1
InChIKeyKXIYWHSKJSEPRO-SFHVURJKSA-N
XLogP4.90
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 153401131
2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 151723439
tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 153401139
2-[3-methyl-4-[(3-methyloxolan-3-yl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 153401145
tert-butyl (3S)-3-[(2-bromo-1,3-thiazol-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 146365936
2-(2-methoxyphenyl)-N-(1-methylpiperidin-3-yl)-1,3-thiazole-4-carboxamide
CID 51100111
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223094
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
3-amino-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 61211762
N-[[2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 55039282

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
The IUPAC name of 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea (CID 167840619) is 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
The canonical SMILES for 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea is Cc1cc(-c2nc(NC(=O)N[C@H]3CCCN(C)C3)cs2)ccc1OCC1(C)CCC1.
What is the InChIKey of 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
The InChIKey is KXIYWHSKJSEPRO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-16-12-17(7-8-19(16)29-15-23(2)9-5-10-23)21-25-20(14-30-21)26-22(28)24-18-6-4-11-27(3)13-18/h7-8,12,14,18H,4-6,9-11,13,15H2,1-3H3,(H2,24,26,28)/t18-/m0/s1.
What are the key properties of 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea has a molecular weight of 428.60 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-4-[(1-methylcyclobutyl)methoxy]phenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea is sourced from PubChem (CID 167840619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).