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

C26H32N6O2S2 — CID 155148047

IUPAC3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C(C)C)c4)ccc3s1)CCNC2
InChIInChI=1S/C26H32N6O2S2/c1-16(2)32-15-18(13-29-32)17-4-5-21-20(12-17)30-25(35-21)24-19-6-8-28-14-22(19)36-26(24)31-23(33)7-9-27-10-11-34-3/h4-5,12-13,15-16,27-28H,6-11,14H2,1-3H3,(H,31,33)
InChIKeyNZYTXBHZAIDQIE-UHFFFAOYSA-N
MW524.72 g/mol
LogP4.68
Rot. Bonds10

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

3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148047) has the molecular formula C26H32N6O2S2 and a molecular weight of 524.72 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

Compound Name3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148047
Molecular FormulaC26H32N6O2S2
Molecular Weight524.72 g/mol
Exact Mass524.20
IUPAC Name3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C(C)C)c4)ccc3s1)CCNC2
InChIInChI=1S/C26H32N6O2S2/c1-16(2)32-15-18(13-29-32)17-4-5-21-20(12-17)30-25(35-21)24-19-6-8-28-14-22(19)36-26(24)31-23(33)7-9-27-10-11-34-3/h4-5,12-13,15-16,27-28H,6-11,14H2,1-3H3,(H,31,33)
InChIKeyNZYTXBHZAIDQIE-UHFFFAOYSA-N
XLogP4.68
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The IUPAC name of 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148047) is 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide.
What is the SMILES notation for 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The canonical SMILES for 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C(C)C)c4)ccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is NZYTXBHZAIDQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S2/c1-16(2)32-15-18(13-29-32)17-4-5-21-20(12-17)30-25(35-21)24-19-6-8-28-14-22(19)36-26(24)31-23(33)7-9-27-10-11-34-3/h4-5,12-13,15-16,27-28H,6-11,14H2,1-3H3,(H,31,33).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 524.72 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[5-(1-propan-2-ylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).