tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C12H13N5O4S2 — CID 177199447

IUPACtert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H13N5O4S2/c1-12(2,3)21-10(18)14-9-15-16-11(23-9)22-8-5-4-7(6-13-8)17(19)20/h4-6H,1-3H3,(H,14,15,18)
InChIKeyBCASPXHPUNSAHN-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.34
Rot. Bonds4

About tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 177199447) has the molecular formula C12H13N5O4S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID177199447
Molecular FormulaC12H13N5O4S2
Molecular Weight355.40 g/mol
Exact Mass355.04
IUPAC Nametert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H13N5O4S2/c1-12(2,3)21-10(18)14-9-15-16-11(23-9)22-8-5-4-7(6-13-8)17(19)20/h4-6H,1-3H3,(H,14,15,18)
InChIKeyBCASPXHPUNSAHN-UHFFFAOYSA-N
XLogP3.34
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18290214
tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
CID 86596570
tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate
CID 86591520
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(5-nitro-2-pyridinyl)disulfanyl]methyl]pentanoic acid
CID 177441512
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
4-tert-butyl-N-[5-(2-cyano-4-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2800841
2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217404
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-thiadiazole-2-carboxylic acid
CID 90270975

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 177199447) is tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nnc(Sc2ccc([N+](=O)[O-])cn2)s1.
What is the InChIKey of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is BCASPXHPUNSAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S2/c1-12(2,3)21-10(18)14-9-15-16-11(23-9)22-8-5-4-7(6-13-8)17(19)20/h4-6H,1-3H3,(H,14,15,18).
What are the key properties of tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 355.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 177199447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).