N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H18N4O3S2 — CID 18561277

IUPACN-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCC1CCCO1
InChIInChI=1S/C16H18N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,21)(H,18,19,22)
InChIKeyGKQABBAROSNEHU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.18
Rot. Bonds7

About N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 18561277) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID18561277
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC NameN-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCC1CCCO1
InChIInChI=1S/C16H18N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,21)(H,18,19,22)
InChIKeyGKQABBAROSNEHU-UHFFFAOYSA-N
XLogP2.18
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,6-dimethylmorpholin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3655447
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
Ethyl 2-[[2-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 7191270
3-bromo-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892186
GlyTouCan:G48785QC
CID 24892231
5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892569
2,6-difluoro-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892633
3,5-dimethyl-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892219
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1470435
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1470512
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-fluoro-benzamide
CID 1470516

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 18561277) is N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCC1CCCO1.
What is the InChIKey of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GKQABBAROSNEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c21-13(17-9-12-7-4-8-23-12)10-24-16-20-19-15(25-16)18-14(22)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 378.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 18561277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).