tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C19H24ClN3O2S — CID 66706727

IUPACtert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCN(c1cncs1)c1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H24ClN3O2S/c1-19(2,3)25-18(24)23-9-7-13-5-6-15(20)17(14(13)8-10-23)22(4)16-11-21-12-26-16/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIXVAIKUSTMTWJI-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.90
Rot. Bonds2

About tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66706727) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66706727
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Nametert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCN(c1cncs1)c1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H24ClN3O2S/c1-19(2,3)25-18(24)23-9-7-13-5-6-15(20)17(14(13)8-10-23)22(4)16-11-21-12-26-16/h5-6,11-12H,7-10H2,1-4H3
InChIKeyIXVAIKUSTMTWJI-UHFFFAOYSA-N
XLogP4.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66706727) is tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CN(c1cncs1)c1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is IXVAIKUSTMTWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-19(2,3)25-18(24)23-9-7-13-5-6-15(20)17(14(13)8-10-23)22(4)16-11-21-12-26-16/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 393.94 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[methyl(1,3-thiazol-5-yl)amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66706727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).