1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea

C17H23N5OS — CID 126783388

IUPAC1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)NC1CCc2[nH]ncc2C1
InChIInChI=1S/C17H23N5OS/c1-22(10-16-20-14-4-2-3-5-15(14)24-16)17(23)19-12-6-7-13-11(8-12)9-18-21-13/h9,12H,2-8,10H2,1H3,(H,18,21)(H,19,23)
InChIKeyVEUHORTYKLSNQN-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.44
Rot. Bonds3

About 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea

1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (PubChem CID 126783388) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
PubChem CID126783388
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)NC1CCc2[nH]ncc2C1
InChIInChI=1S/C17H23N5OS/c1-22(10-16-20-14-4-2-3-5-15(14)24-16)17(23)19-12-6-7-13-11(8-12)9-18-21-13/h9,12H,2-8,10H2,1H3,(H,18,21)(H,19,23)
InChIKeyVEUHORTYKLSNQN-UHFFFAOYSA-N
XLogP2.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The IUPAC name of 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (CID 126783388) is 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.
What is the SMILES notation for 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The canonical SMILES for 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is CN(Cc1nc2c(s1)CCCC2)C(=O)NC1CCc2[nH]ncc2C1.
What is the InChIKey of 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The InChIKey is VEUHORTYKLSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-22(10-16-20-14-4-2-3-5-15(14)24-16)17(23)19-12-6-7-13-11(8-12)9-18-21-13/h9,12H,2-8,10H2,1H3,(H,18,21)(H,19,23).
What are the key properties of 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea has a molecular weight of 345.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is sourced from PubChem (CID 126783388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).