3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea

C16H19N3O3S — CID 95728194

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
SMILESCc1nc([C@@H](C)N(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)s1
InChIInChI=1S/C16H19N3O3S/c1-9(15-10(2)23-11(3)17-15)19(4)16(20)18-12-5-6-13-14(7-12)22-8-21-13/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m1/s1
InChIKeyGQQUSXKMGUFIGD-SECBINFHSA-N
MW333.41 g/mol
LogP3.71
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea

3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea (PubChem CID 95728194) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
PubChem CID95728194
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
SMILESCc1nc([C@@H](C)N(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)s1
InChIInChI=1S/C16H19N3O3S/c1-9(15-10(2)23-11(3)17-15)19(4)16(20)18-12-5-6-13-14(7-12)22-8-21-13/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m1/s1
InChIKeyGQQUSXKMGUFIGD-SECBINFHSA-N
XLogP3.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea with MolForge

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Related Compounds

1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[3-(methanesulfonamido)phenyl]-1-methylurea
CID 118791311
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
5-chloro-N-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylthiophene-2-carboxamide
CID 96575331
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43202763
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(4-ethoxy-2-fluorophenyl)-1-methylurea
CID 97456882
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea (CID 95728194) is 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea is Cc1nc([C@@H](C)N(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
The InChIKey is GQQUSXKMGUFIGD-SECBINFHSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9(15-10(2)23-11(3)17-15)19(4)16(20)18-12-5-6-13-14(7-12)22-8-21-13/h5-7,9H,8H2,1-4H3,(H,18,20)/t9-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea?
3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea has a molecular weight of 333.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea is sourced from PubChem (CID 95728194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).