tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate

C19H22FN7O3S — CID 86647360

IUPACtert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(C(=NOCc2csc(NC(=O)OC(C)(C)C)n2)c2nnnn2C)ccc1F
InChIInChI=1S/C19H22FN7O3S/c1-11-8-12(6-7-14(11)20)15(16-23-25-26-27(16)5)24-29-9-13-10-31-17(21-13)22-18(28)30-19(2,3)4/h6-8,10H,9H2,1-5H3,(H,21,22,28)
InChIKeyYXJRZXXDLDQYGZ-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 86647360) has the molecular formula C19H22FN7O3S and a molecular weight of 447.50 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID86647360
Molecular FormulaC19H22FN7O3S
Molecular Weight447.50 g/mol
Exact Mass447.15
IUPAC Nametert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(C(=NOCc2csc(NC(=O)OC(C)(C)C)n2)c2nnnn2C)ccc1F
InChIInChI=1S/C19H22FN7O3S/c1-11-8-12(6-7-14(11)20)15(16-23-25-26-27(16)5)24-29-9-13-10-31-17(21-13)22-18(28)30-19(2,3)4/h6-8,10H,9H2,1-5H3,(H,21,22,28)
InChIKeyYXJRZXXDLDQYGZ-UHFFFAOYSA-N
XLogP3.43
TPSA116.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-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

4-[[[(1-methyltetrazol-5-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine
CID 86647359
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
3,3-dicyclopropyl-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 66547557
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
4-[[(Z)-[(1-methyltetrazol-5-yl)-[3-(trifluoromethoxy)phenyl]methylidene]amino]oxymethyl]-1,3-thiazol-2-amine
CID 87259588
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 53483290
[2-(carboxyamino)-1,3-thiazol-4-yl]-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]carbamic acid
CID 174995852
tert-butyl N-[4-[[[(1-methyltetrazol-5-yl)-phenylcarbamoyl]amino]methyl]-1,3-thiazol-2-yl]carbamate
CID 121272894
1-(1-methyltetrazol-5-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-N-(pyrimidin-2-ylmethoxy)methanimine
CID 150931639
2-(1,3-dioxan-2-yl)propan-2-yl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272891
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
CID 150170848
tert-butyl N-[4-[[6-bromo-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]carbamate
CID 135230245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate (CID 86647360) is tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate is Cc1cc(C(=NOCc2csc(NC(=O)OC(C)(C)C)n2)c2nnnn2C)ccc1F.
What is the InChIKey of tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is YXJRZXXDLDQYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O3S/c1-11-8-12(6-7-14(11)20)15(16-23-25-26-27(16)5)24-29-9-13-10-31-17(21-13)22-18(28)30-19(2,3)4/h6-8,10H,9H2,1-5H3,(H,21,22,28).
What are the key properties of tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 447.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(4-fluoro-3-methylphenyl)-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 86647360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).