N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C17H19N5O3S3 — CID 6484049

IUPACN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1
InChIInChI=1S/C17H19N5O3S3/c1-17(2,3)19-13(24)9-26-15-21-20-14(28-15)18-12(23)8-22-10-6-4-5-7-11(10)27-16(22)25/h4-7H,8-9H2,1-3H3,(H,19,24)(H,18,20,23)
InChIKeyZZOHZFHNFULNKV-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.56
Rot. Bonds6

About N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 6484049) has the molecular formula C17H19N5O3S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
PubChem CID6484049
Molecular FormulaC17H19N5O3S3
Molecular Weight437.57 g/mol
Exact Mass437.07
IUPAC NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1
InChIInChI=1S/C17H19N5O3S3/c1-17(2,3)19-13(24)9-26-15-21-20-14(28-15)18-12(23)8-22-10-6-4-5-7-11(10)27-16(22)25/h4-7H,8-9H2,1-3H3,(H,19,24)(H,18,20,23)
InChIKeyZZOHZFHNFULNKV-UHFFFAOYSA-N
XLogP2.56
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 6484049) is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is CC(C)(C)NC(=O)CSc1nnc(NC(=O)Cn2c(=O)sc3ccccc32)s1.
What is the InChIKey of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is ZZOHZFHNFULNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S3/c1-17(2,3)19-13(24)9-26-15-21-20-14(28-15)18-12(23)8-22-10-6-4-5-7-11(10)27-16(22)25/h4-7H,8-9H2,1-3H3,(H,19,24)(H,18,20,23).
What are the key properties of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 6484049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).