tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C65H71N9O6S4 — CID 160755893

About tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 160755893) has the molecular formula C65H71N9O6S4 and a molecular weight of 1202.61 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 160755893
• Molecular Formula: C65H71N9O6S4
• Molecular Weight: 1202.61 g/mol
• Exact Mass: 1201.44
• IUPAC Name: tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: C.Cc1c(CC(=O)c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cccc1-c1cccc(NC(=O)c2nc3c(s2)CCCC3)c1C.Cc1c(CC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(NC(=O)c2nc3c(s2)CNCC3)c1C
• InChI: InChI=1S/C35H38N4O4S2.C29H29N5O2S2.CH4/c1-20-22(18-28(40)32-37-27-16-17-39(19-30(27)45-32)34(42)43-35(3,4)5)10-8-11-23(20)24-12-9-14-25(21(24)2)36-31(41)33-38-26-13-6-7-15-29(26)44-33;1-16-18(13-24(35)28-33-22-9-11-30-14-25(22)37-28)5-3-6-19(16)20-7-4-8-21(17(20)2)32-27(36)29-34-23-10-12-31-15-26(23)38-29;/h8-12,14H,6-7,13,15-19H2,1-5H3,(H,36,41);3-8,30-31H,9-15H2,1-2H3,(H,32,36);1H4
• InChIKey: RXKSWSJEHJOKLV-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 197.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.61
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 160755893) is tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is C.Cc1c(CC(=O)c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cccc1-c1cccc(NC(=O)c2nc3c(s2)CCCC3)c1C.Cc1c(CC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(NC(=O)c2nc3c(s2)CNCC3)c1C.

What is the InChIKey of tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is RXKSWSJEHJOKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4S2.C29H29N5O2S2.CH4/c1-20-22(18-28(40)32-37-27-16-17-39(19-30(27)45-32)34(42)43-35(3,4)5)10-8-11-23(20)24-12-9-14-25(21(24)2)36-31(41)33-38-26-13-6-7-15-29(26)44-33;1-16-18(13-24(35)28-33-22-9-11-30-14-25(22)37-28)5-3-6-19(16)20-7-4-8-21(17(20)2)32-27(36)29-34-23-10-12-31-15-26(23)38-29;/h8-12,14H,6-7,13,15-19H2,1-5H3,(H,36,41);3-8,30-31H,9-15H2,1-2H3,(H,32,36);1H4.

What are the key properties of tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 1202.61 g/mol, XLogP of 13.22, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonylamino)phenyl]phenyl]acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;methane;N-[2-methyl-3-[2-methyl-3-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethyl]phenyl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 160755893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).