N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

C25H30N6O2S2 — CID 155541046

IUPACN-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4C)ccc3s1)CCNC2
InChIInChI=1S/C25H30N6O2S2/c1-15-18(13-28-31(15)2)16-4-5-20-19(12-16)29-24(34-20)23-17-6-8-27-14-21(17)35-25(23)30-22(32)7-9-26-10-11-33-3/h4-5,12-13,26-27H,6-11,14H2,1-3H3,(H,30,32)
InChIKeyJOTWLGGEWBPFOG-UHFFFAOYSA-N
MW510.69 g/mol
LogP3.94
Rot. Bonds9

About N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide

N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155541046) has the molecular formula C25H30N6O2S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155541046
Molecular FormulaC25H30N6O2S2
Molecular Weight510.69 g/mol
Exact Mass510.19
IUPAC NameN-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4C)ccc3s1)CCNC2
InChIInChI=1S/C25H30N6O2S2/c1-15-18(13-28-31(15)2)16-4-5-20-19(12-16)29-24(34-20)23-17-6-8-27-14-21(17)35-25(23)30-22(32)7-9-26-10-11-33-3/h4-5,12-13,26-27H,6-11,14H2,1-3H3,(H,30,32)
InChIKeyJOTWLGGEWBPFOG-UHFFFAOYSA-N
XLogP3.94
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155541046) is N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4C)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is JOTWLGGEWBPFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S2/c1-15-18(13-28-31(15)2)16-4-5-20-19(12-16)29-24(34-20)23-17-6-8-27-14-21(17)35-25(23)30-22(32)7-9-26-10-11-33-3/h4-5,12-13,26-27H,6-11,14H2,1-3H3,(H,30,32).
What are the key properties of N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 510.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155541046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).