1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol

C25H32N6OS2 — CID 134600209

IUPAC1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol
SMILESCC(C)N1CCc2c(sc(NC(O)CCNCc3cnn(C)c3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C25H32N6OS2/c1-16(2)31-11-9-18-21(15-31)34-25(23(18)24-28-19-6-4-5-7-20(19)33-24)29-22(32)8-10-26-12-17-13-27-30(3)14-17/h4-7,13-14,16,22,26,29,32H,8-12,15H2,1-3H3
InChIKeyIGCAIWWWCVDVHJ-UHFFFAOYSA-N
MW496.71 g/mol
LogP4.43
Rot. Bonds9

About 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol

1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol (PubChem CID 134600209) has the molecular formula C25H32N6OS2 and a molecular weight of 496.71 g/mol. Its IUPAC name is 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol
PubChem CID134600209
Molecular FormulaC25H32N6OS2
Molecular Weight496.71 g/mol
Exact Mass496.21
IUPAC Name1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol
SMILESCC(C)N1CCc2c(sc(NC(O)CCNCc3cnn(C)c3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C25H32N6OS2/c1-16(2)31-11-9-18-21(15-31)34-25(23(18)24-28-19-6-4-5-7-20(19)33-24)29-22(32)8-10-26-12-17-13-27-30(3)14-17/h4-7,13-14,16,22,26,29,32H,8-12,15H2,1-3H3
InChIKeyIGCAIWWWCVDVHJ-UHFFFAOYSA-N
XLogP4.43
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol?
The IUPAC name of 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol (CID 134600209) is 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol.
What is the SMILES notation for 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol?
The canonical SMILES for 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol is CC(C)N1CCc2c(sc(NC(O)CCNCc3cnn(C)c3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol?
The InChIKey is IGCAIWWWCVDVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS2/c1-16(2)31-11-9-18-21(15-31)34-25(23(18)24-28-19-6-4-5-7-20(19)33-24)29-22(32)8-10-26-12-17-13-27-30(3)14-17/h4-7,13-14,16,22,26,29,32H,8-12,15H2,1-3H3.
What are the key properties of 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol?
1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol has a molecular weight of 496.71 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 134600209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).