tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile

C40H48N6O5S3 — CID 157367078

IUPACtert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(CC#N)nc2c1
InChIInChI=1S/C20H23N3O2S2.C10H8N2S.C10H17NO3/c1-11-5-6-14-13(9-11)22-18(27-14)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4;1-7-2-3-9-8(6-7)12-10(13-9)4-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h5-6,9H,7-8,10,21H2,1-4H3;2-3,6H,4H2,1H3;4-7H2,1-3H3
InChIKeyBJHUCWOUWBTQHC-UHFFFAOYSA-N
MW789.06 g/mol
LogP9.47
Rot. Bonds2

About tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile

tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile (PubChem CID 157367078) has the molecular formula C40H48N6O5S3 and a molecular weight of 789.06 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile
PubChem CID157367078
Molecular FormulaC40H48N6O5S3
Molecular Weight789.06 g/mol
Exact Mass788.28
IUPAC Nametert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(CC#N)nc2c1
InChIInChI=1S/C20H23N3O2S2.C10H8N2S.C10H17NO3/c1-11-5-6-14-13(9-11)22-18(27-14)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4;1-7-2-3-9-8(6-7)12-10(13-9)4-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h5-6,9H,7-8,10,21H2,1-4H3;2-3,6H,4H2,1H3;4-7H2,1-3H3
InChIKeyBJHUCWOUWBTQHC-UHFFFAOYSA-N
XLogP9.47
TPSA151.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile?
The IUPAC name of tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile (CID 157367078) is tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile?
The canonical SMILES for tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile is CC(C)(C)OC(=O)N1CCC(=O)CC1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(CC#N)nc2c1.
What is the InChIKey of tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile?
The InChIKey is BJHUCWOUWBTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2.C10H8N2S.C10H17NO3/c1-11-5-6-14-13(9-11)22-18(27-14)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4;1-7-2-3-9-8(6-7)12-10(13-9)4-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h5-6,9H,7-8,10,21H2,1-4H3;2-3,6H,4H2,1H3;4-7H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile?
tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile has a molecular weight of 789.06 g/mol, XLogP of 9.47, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 157367078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).