tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate

C17H21N5O5S — CID 73425304

IUPACtert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H21N5O5S/c1-17(2,3)27-16(23)18-15-20-19-14(28-15)11-4-5-12(13(10-11)22(24)25)21-6-8-26-9-7-21/h4-5,10H,6-9H2,1-3H3,(H,18,20,23)
InChIKeyTUHPTRGVQLCPLE-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate

tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 73425304) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID73425304
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Nametert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nnc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H21N5O5S/c1-17(2,3)27-16(23)18-15-20-19-14(28-15)11-4-5-12(13(10-11)22(24)25)21-6-8-26-9-7-21/h4-5,10H,6-9H2,1-3H3,(H,18,20,23)
InChIKeyTUHPTRGVQLCPLE-UHFFFAOYSA-N
XLogP3.30
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-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

tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111540
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
N-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 71910931
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314896
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 73425304) is tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nnc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is TUHPTRGVQLCPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-17(2,3)27-16(23)18-15-20-19-14(28-15)11-4-5-12(13(10-11)22(24)25)21-6-8-26-9-7-21/h4-5,10H,6-9H2,1-3H3,(H,18,20,23).
What are the key properties of tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate?
tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 407.45 g/mol, XLogP of 3.30, 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-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 73425304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).