tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate

C17H17FN4O2S — CID 168973661

IUPACtert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(Nc3ccnc(F)c3)cc2s1
InChIInChI=1S/C17H17FN4O2S/c1-17(2,3)24-16(23)22-15-21-12-5-4-10(8-13(12)25-15)20-11-6-7-19-14(18)9-11/h4-9H,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyNPBGFRYVZHVYRZ-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 168973661) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
PubChem CID168973661
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Nametert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(Nc3ccnc(F)c3)cc2s1
InChIInChI=1S/C17H17FN4O2S/c1-17(2,3)24-16(23)22-15-21-12-5-4-10(8-13(12)25-15)20-11-6-7-19-14(18)9-11/h4-9H,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyNPBGFRYVZHVYRZ-UHFFFAOYSA-N
XLogP4.92
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-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-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57412036
tert-butyl N-(5-fluoro-6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86667225
tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135
tert-butyl N-[6-[(4-methoxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57248483
ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
CID 157252224
tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
CID 103821709
methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate (CID 168973661) is tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(Nc3ccnc(F)c3)cc2s1.
What is the InChIKey of tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is NPBGFRYVZHVYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-17(2,3)24-16(23)22-15-21-12-5-4-10(8-13(12)25-15)20-11-6-7-19-14(18)9-11/h4-9H,1-3H3,(H,19,20)(H,21,22,23).
What are the key properties of tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 360.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 168973661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).