1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

C16H22N4O2S — CID 75437346

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCc1nc(CNC(=O)NCCc2nc3c(s2)CCCC3)oc1C
InChIInChI=1S/C16H22N4O2S/c1-10-11(2)22-14(19-10)9-18-16(21)17-8-7-15-20-12-5-3-4-6-13(12)23-15/h3-9H2,1-2H3,(H2,17,18,21)
InChIKeyBVJRHCSXRLSRDV-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.67
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (PubChem CID 75437346) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
PubChem CID75437346
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCc1nc(CNC(=O)NCCc2nc3c(s2)CCCC3)oc1C
InChIInChI=1S/C16H22N4O2S/c1-10-11(2)22-14(19-10)9-18-16(21)17-8-7-15-20-12-5-3-4-6-13(12)23-15/h3-9H2,1-2H3,(H2,17,18,21)
InChIKeyBVJRHCSXRLSRDV-UHFFFAOYSA-N
XLogP2.67
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]carbamate
CID 110460548
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
2-(5-methyl-1,2-oxazol-3-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 71984388
3,6,6-trimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 71934137
trans-(1R,2R)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610050
trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610049
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]furan-2-carboxamide
CID 110461158
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131948396
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-methylpyrazole-3-carboxamide
CID 110467175
1-[1-(2-hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 75381511
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71934142

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (CID 75437346) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is Cc1nc(CNC(=O)NCCc2nc3c(s2)CCCC3)oc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The InChIKey is BVJRHCSXRLSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-11(2)22-14(19-10)9-18-16(21)17-8-7-15-20-12-5-3-4-6-13(12)23-15/h3-9H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea has a molecular weight of 334.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is sourced from PubChem (CID 75437346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).