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

C12H16N6O2S — CID 128743141

IUPAC1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESNc1nnc(CCNC(=O)Nc2nc3c(s2)CCCC3)o1
InChIInChI=1S/C12H16N6O2S/c13-10-18-17-9(20-10)5-6-14-11(19)16-12-15-7-3-1-2-4-8(7)21-12/h1-6H2,(H2,13,18)(H2,14,15,16,19)
InChIKeyTVFLKHRRTFZHMJ-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.35
Rot. Bonds4

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

1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 128743141) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID128743141
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESNc1nnc(CCNC(=O)Nc2nc3c(s2)CCCC3)o1
InChIInChI=1S/C12H16N6O2S/c13-10-18-17-9(20-10)5-6-14-11(19)16-12-15-7-3-1-2-4-8(7)21-12/h1-6H2,(H2,13,18)(H2,14,15,16,19)
InChIKeyTVFLKHRRTFZHMJ-UHFFFAOYSA-N
XLogP1.35
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556
ethyl 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)acetate
CID 60669660
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
(2R)-4-amino-4-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 107826932
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanediamide;hydrochloride
CID 119955825
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824597
(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 25475323
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 33040507
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 128743141) is 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is Nc1nnc(CCNC(=O)Nc2nc3c(s2)CCCC3)o1.
What is the InChIKey of 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is TVFLKHRRTFZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c13-10-18-17-9(20-10)5-6-14-11(19)16-12-15-7-3-1-2-4-8(7)21-12/h1-6H2,(H2,13,18)(H2,14,15,16,19).
What are the key properties of 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 308.37 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 128743141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).