6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one

C10H8N4O2S — CID 82360074

IUPAC6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one
SMILESNCc1nnc(-c2ccc3[nH]c(=O)oc3c2)s1
InChIInChI=1S/C10H8N4O2S/c11-4-8-13-14-9(17-8)5-1-2-6-7(3-5)16-10(15)12-6/h1-3H,4,11H2,(H,12,15)
InChIKeyCMVLQEBLPSLBFU-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.10
Rot. Bonds2

About 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one

6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 82360074) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID82360074
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one
SMILESNCc1nnc(-c2ccc3[nH]c(=O)oc3c2)s1
InChIInChI=1S/C10H8N4O2S/c11-4-8-13-14-9(17-8)5-1-2-6-7(3-5)16-10(15)12-6/h1-3H,4,11H2,(H,12,15)
InChIKeyCMVLQEBLPSLBFU-UHFFFAOYSA-N
XLogP1.10
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-sulfanyl-1,3-thiazol-2-yl)-3H-1,3-benzoxazol-2-one
CID 116889686
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[5-(aminomethyl)-3-ethyl-2-methylimidazo[2,1-b][1,3]thiazol-6-yl]-3H-1,3-benzoxazol-2-one
CID 39197288
2-[2-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]acetic acid
CID 39200811
5-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-1,3-dihydroindol-2-one
CID 82360106
6-pyridin-3-yl-3H-1,3-benzoxazol-2-one
CID 58255623
6-[5-methyl-2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 82103001
6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 17456976
6-(1,2-diaminopropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 116855628
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761476

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one (CID 82360074) is 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one is NCc1nnc(-c2ccc3[nH]c(=O)oc3c2)s1.
What is the InChIKey of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CMVLQEBLPSLBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S/c11-4-8-13-14-9(17-8)5-1-2-6-7(3-5)16-10(15)12-6/h1-3H,4,11H2,(H,12,15).
What are the key properties of 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one?
6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 248.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82360074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).