3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

C32H42N6O6S2 — CID 134587480

IUPAC3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
SMILESCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCN(C(=O)O)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C32H42N6O6S2/c1-19(2)38(31(43)44-32(3,4)5)12-10-25(39)34-28-26(21-9-11-37(30(41)42)18-24(21)46-28)27-33-22-17-20(7-8-23(22)45-27)29(40)36-15-13-35(6)14-16-36/h7-8,17,19H,9-16,18H2,1-6H3,(H,34,39)(H,41,42)
InChIKeyRZSHKVABAXZJGV-UHFFFAOYSA-N
MW670.86 g/mol
LogP5.42
Rot. Bonds7

About 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 134587480) has the molecular formula C32H42N6O6S2 and a molecular weight of 670.86 g/mol. Its IUPAC name is 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
PubChem CID134587480
Molecular FormulaC32H42N6O6S2
Molecular Weight670.86 g/mol
Exact Mass670.26
IUPAC Name3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
SMILESCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCN(C(=O)O)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C32H42N6O6S2/c1-19(2)38(31(43)44-32(3,4)5)12-10-25(39)34-28-26(21-9-11-37(30(41)42)18-24(21)46-28)27-33-22-17-20(7-8-23(22)45-27)29(40)36-15-13-35(6)14-16-36/h7-8,17,19H,9-16,18H2,1-6H3,(H,34,39)(H,41,42)
InChIKeyRZSHKVABAXZJGV-UHFFFAOYSA-N
XLogP5.42
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
The IUPAC name of 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 134587480) is 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)N4CCN(C)CC4)ccc3s1)CCN(C(=O)O)C2)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
The InChIKey is RZSHKVABAXZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6S2/c1-19(2)38(31(43)44-32(3,4)5)12-10-25(39)34-28-26(21-9-11-37(30(41)42)18-24(21)46-28)27-33-22-17-20(7-8-23(22)45-27)29(40)36-15-13-35(6)14-16-36/h7-8,17,19H,9-16,18H2,1-6H3,(H,34,39)(H,41,42).
What are the key properties of 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?
3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 670.86 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 134587480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).