tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28N4O4S — CID 86588838

IUPACtert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2sc(NC(=O)c3ccnc(C)c3)nc12
InChIInChI=1S/C25H28N4O4S/c1-15-14-17(8-11-26-15)22(30)28-23-27-20-19(32-5)7-6-18(21(20)34-23)16-9-12-29(13-10-16)24(31)33-25(2,3)4/h6-9,11,14H,10,12-13H2,1-5H3,(H,27,28,30)
InChIKeyKOSDLXAUACMQBS-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86588838) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86588838
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nametert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2sc(NC(=O)c3ccnc(C)c3)nc12
InChIInChI=1S/C25H28N4O4S/c1-15-14-17(8-11-26-15)22(30)28-23-27-20-19(32-5)7-6-18(21(20)34-23)16-9-12-29(13-10-16)24(31)33-25(2,3)4/h6-9,11,14H,10,12-13H2,1-5H3,(H,27,28,30)
InChIKeyKOSDLXAUACMQBS-UHFFFAOYSA-N
XLogP5.28
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86588838) is tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c2sc(NC(=O)c3ccnc(C)c3)nc12.
What is the InChIKey of tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KOSDLXAUACMQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-15-14-17(8-11-26-15)22(30)28-23-27-20-19(32-5)7-6-18(21(20)34-23)16-9-12-29(13-10-16)24(31)33-25(2,3)4/h6-9,11,14H,10,12-13H2,1-5H3,(H,27,28,30).
What are the key properties of tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86588838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).