1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

C15H21N5OS — CID 125177927

IUPAC1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCc1c(NC(=O)N[C@H](C)c2nc3c(s2)CCCC3)cnn1C
InChIInChI=1S/C15H21N5OS/c1-9(14-18-11-6-4-5-7-13(11)22-14)17-15(21)19-12-8-16-20(3)10(12)2/h8-9H,4-7H2,1-3H3,(H2,17,19,21)/t9-/m1/s1
InChIKeyWQCHBIWRGDBARJ-SECBINFHSA-N
MW319.43 g/mol
LogP2.95
Rot. Bonds3

About 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (PubChem CID 125177927) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
PubChem CID125177927
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCc1c(NC(=O)N[C@H](C)c2nc3c(s2)CCCC3)cnn1C
InChIInChI=1S/C15H21N5OS/c1-9(14-18-11-6-4-5-7-13(11)22-14)17-15(21)19-12-8-16-20(3)10(12)2/h8-9H,4-7H2,1-3H3,(H2,17,19,21)/t9-/m1/s1
InChIKeyWQCHBIWRGDBARJ-SECBINFHSA-N
XLogP2.95
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 97444890
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331
1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 126424571
N-[5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(1,5-dimethylpyrazol-4-yl)methyl]propan-2-amine
CID 79584000
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 95122186
5-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 122570604
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
N-[(1,5-dimethylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
CID 79569119
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
CID 118785667
3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 125441381
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
3-methyl-2-nitro-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95619771

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (CID 125177927) is 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is Cc1c(NC(=O)N[C@H](C)c2nc3c(s2)CCCC3)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The InChIKey is WQCHBIWRGDBARJ-SECBINFHSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-9(14-18-11-6-4-5-7-13(11)22-14)17-15(21)19-12-8-16-20(3)10(12)2/h8-9H,4-7H2,1-3H3,(H2,17,19,21)/t9-/m1/s1.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-3-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is sourced from PubChem (CID 125177927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).