2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide

C41H40N8O7S4 — CID 73296244

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C41H40N8O7S4/c50-38(45-40-43-34-11-4-5-12-37(34)59-40)31-10-6-7-27-15-18-48(24-32(27)31)41-44-35(26-58-41)39(51)46-60(54,55)30-13-14-33(36(23-30)49(52)53)42-28(16-17-47-19-21-56-22-20-47)25-57-29-8-2-1-3-9-29/h1-14,23,26,28,42H,15-22,24-25H2,(H,46,51)(H,43,45,50)/t28-/m1/s1
InChIKeyLCRLAKQIEIMENB-MUUNZHRXSA-N
MW885.09 g/mol
LogP6.89
Rot. Bonds15

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 73296244) has the molecular formula C41H40N8O7S4 and a molecular weight of 885.09 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide
PubChem CID73296244
Molecular FormulaC41H40N8O7S4
Molecular Weight885.09 g/mol
Exact Mass884.19
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1
InChIInChI=1S/C41H40N8O7S4/c50-38(45-40-43-34-11-4-5-12-37(34)59-40)31-10-6-7-27-15-18-48(24-32(27)31)41-44-35(26-58-41)39(51)46-60(54,55)30-13-14-33(36(23-30)49(52)53)42-28(16-17-47-19-21-56-22-20-47)25-57-29-8-2-1-3-9-29/h1-14,23,26,28,42H,15-22,24-25H2,(H,46,51)(H,43,45,50)/t28-/m1/s1
InChIKeyLCRLAKQIEIMENB-MUUNZHRXSA-N
XLogP6.89
TPSA189.00 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.09
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide (CID 73296244) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is LCRLAKQIEIMENB-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H40N8O7S4/c50-38(45-40-43-34-11-4-5-12-37(34)59-40)31-10-6-7-27-15-18-48(24-32(27)31)41-44-35(26-58-41)39(51)46-60(54,55)30-13-14-33(36(23-30)49(52)53)42-28(16-17-47-19-21-56-22-20-47)25-57-29-8-2-1-3-9-29/h1-14,23,26,28,42H,15-22,24-25H2,(H,46,51)(H,43,45,50)/t28-/m1/s1.
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 885.09 g/mol, XLogP of 6.89, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73296244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).