1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

C16H19N5OS2 — CID 126438998

IUPAC1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
SMILESCc1nc([C@@H](C)N(C)C(=O)Nc2c(C)ccc3nsnc23)c(C)s1
InChIInChI=1S/C16H19N5OS2/c1-8-6-7-12-15(20-24-19-12)13(8)18-16(22)21(5)9(2)14-10(3)23-11(4)17-14/h6-7,9H,1-5H3,(H,18,22)/t9-/m1/s1
InChIKeyAKJNIMCSQAXVJF-SECBINFHSA-N
MW361.50 g/mol
LogP4.30
Rot. Bonds3

About 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea (PubChem CID 126438998) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
PubChem CID126438998
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
SMILESCc1nc([C@@H](C)N(C)C(=O)Nc2c(C)ccc3nsnc23)c(C)s1
InChIInChI=1S/C16H19N5OS2/c1-8-6-7-12-15(20-24-19-12)13(8)18-16(22)21(5)9(2)14-10(3)23-11(4)17-14/h6-7,9H,1-5H3,(H,18,22)/t9-/m1/s1
InChIKeyAKJNIMCSQAXVJF-SECBINFHSA-N
XLogP4.30
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea?
The IUPAC name of 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea (CID 126438998) is 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea is Cc1nc([C@@H](C)N(C)C(=O)Nc2c(C)ccc3nsnc23)c(C)s1.
What is the InChIKey of 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea?
The InChIKey is AKJNIMCSQAXVJF-SECBINFHSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-8-6-7-12-15(20-24-19-12)13(8)18-16(22)21(5)9(2)14-10(3)23-11(4)17-14/h6-7,9H,1-5H3,(H,18,22)/t9-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea?
1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea has a molecular weight of 361.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea is sourced from PubChem (CID 126438998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).