N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C25H28N8OS — CID 59255604

IUPACN-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(N(C)CCN(C)C)nc1)CC2
InChIInChI=1S/C25H28N8OS/c1-16(34)28-25-29-20-9-8-19-22(17-6-5-11-26-14-17)30-33(23(19)24(20)35-25)18-7-10-21(27-15-18)32(4)13-12-31(2)3/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3,(H,28,29,34)
InChIKeyIDFAJRMRUCSORW-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.51
Rot. Bonds7

About N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 59255604) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID59255604
Molecular FormulaC25H28N8OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC NameN-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(N(C)CCN(C)C)nc1)CC2
InChIInChI=1S/C25H28N8OS/c1-16(34)28-25-29-20-9-8-19-22(17-6-5-11-26-14-17)30-33(23(19)24(20)35-25)18-7-10-21(27-15-18)32(4)13-12-31(2)3/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3,(H,28,29,34)
InChIKeyIDFAJRMRUCSORW-UHFFFAOYSA-N
XLogP3.51
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 59255604) is N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(N(C)CCN(C)C)nc1)CC2.
What is the InChIKey of N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is IDFAJRMRUCSORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c1-16(34)28-25-29-20-9-8-19-22(17-6-5-11-26-14-17)30-33(23(19)24(20)35-25)18-7-10-21(27-15-18)32(4)13-12-31(2)3/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3,(H,28,29,34).
What are the key properties of N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 59255604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).