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

C17H23N5OS — CID 75437347

IUPAC1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESO=C(NCCc1nc2c(s1)CCCC2)NC1CCc2[nH]ncc2C1
InChIInChI=1S/C17H23N5OS/c23-17(20-12-5-6-13-11(9-12)10-19-22-13)18-8-7-16-21-14-3-1-2-4-15(14)24-16/h10,12H,1-9H2,(H,19,22)(H2,18,20,23)
InChIKeyWXNWMQOTVYAICR-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.14
Rot. Bonds4

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

1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (PubChem CID 75437347) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
PubChem CID75437347
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESO=C(NCCc1nc2c(s1)CCCC2)NC1CCc2[nH]ncc2C1
InChIInChI=1S/C17H23N5OS/c23-17(20-12-5-6-13-11(9-12)10-19-22-13)18-8-7-16-21-14-3-1-2-4-15(14)24-16/h10,12H,1-9H2,(H,19,22)(H2,18,20,23)
InChIKeyWXNWMQOTVYAICR-UHFFFAOYSA-N
XLogP2.14
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (CID 75437347) is 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The canonical SMILES for 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is O=C(NCCc1nc2c(s1)CCCC2)NC1CCc2[nH]ncc2C1.
What is the InChIKey of 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The InChIKey is WXNWMQOTVYAICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-17(20-12-5-6-13-11(9-12)10-19-22-13)18-8-7-16-21-14-3-1-2-4-15(14)24-16/h10,12H,1-9H2,(H,19,22)(H2,18,20,23).
What are the key properties of 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea has a molecular weight of 345.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is sourced from PubChem (CID 75437347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).