tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H17N5O3S2 — CID 70088664

IUPACtert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(NC(=O)Nc2cccc(C#N)c2)s1
InChIInChI=1S/C16H17N5O3S2/c1-16(2,3)24-12(22)9-25-15-21-20-14(26-15)19-13(23)18-11-6-4-5-10(7-11)8-17/h4-7H,9H2,1-3H3,(H2,18,19,20,23)
InChIKeyDEJSWFCGCRWZTF-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 70088664) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID70088664
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Nametert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(NC(=O)Nc2cccc(C#N)c2)s1
InChIInChI=1S/C16H17N5O3S2/c1-16(2,3)24-12(22)9-25-15-21-20-14(26-15)19-13(23)18-11-6-4-5-10(7-11)8-17/h4-7H,9H2,1-3H3,(H2,18,19,20,23)
InChIKeyDEJSWFCGCRWZTF-UHFFFAOYSA-N
XLogP3.49
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 54376798
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067497
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283574
N-[5-[2-(3-cyanophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 42667060
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
tert-butyl 4-[[5-[(4-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]piperidine-1-carboxylate
CID 177246371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 70088664) is tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nnc(NC(=O)Nc2cccc(C#N)c2)s1.
What is the InChIKey of tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DEJSWFCGCRWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-16(2,3)24-12(22)9-25-15-21-20-14(26-15)19-13(23)18-11-6-4-5-10(7-11)8-17/h4-7H,9H2,1-3H3,(H2,18,19,20,23).
What are the key properties of tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 391.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 70088664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).