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

C25H27N5O2S2 — CID 155148060

IUPAC3-(2-methoxyethylamino)-N-[3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIInChI=1S/C25H27N5O2S2/c1-32-13-12-27-11-7-22(31)30-25-23(18-6-10-28-15-21(18)34-25)24-29-19-14-17(2-3-20(19)33-24)16-4-8-26-9-5-16/h2-5,8-9,14,27-28H,6-7,10-13,15H2,1H3,(H,30,31)
InChIKeyDDNFIPLVZXLVFM-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.30
Rot. Bonds9

About 3-(2-methoxyethylamino)-N-[3-(5-pyridin-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148060) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-(5-pyridin-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148060
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name3-(2-methoxyethylamino)-N-[3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIInChI=1S/C25H27N5O2S2/c1-32-13-12-27-11-7-22(31)30-25-23(18-6-10-28-15-21(18)34-25)24-29-19-14-17(2-3-20(19)33-24)16-4-8-26-9-5-16/h2-5,8-9,14,27-28H,6-7,10-13,15H2,1H3,(H,30,31)
InChIKeyDDNFIPLVZXLVFM-UHFFFAOYSA-N
XLogP4.30
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-(5-pyridin-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-pyridin-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148060) is 3-(2-methoxyethylamino)-N-[3-(5-pyridin-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-pyridin-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-pyridin-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(-c4ccncc4)ccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is DDNFIPLVZXLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-32-13-12-27-11-7-22(31)30-25-23(18-6-10-28-15-21(18)34-25)24-29-19-14-17(2-3-20(19)33-24)16-4-8-26-9-5-16/h2-5,8-9,14,27-28H,6-7,10-13,15H2,1H3,(H,30,31).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-(5-pyridin-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-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 493.66 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).