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

C25H27N5O3S2 — CID 155148067

IUPAC3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(=O)[nH]c4)cc3s1)CCNC2
InChIInChI=1S/C25H27N5O3S2/c1-33-11-10-26-9-7-22(32)30-25-23(17-6-8-27-14-20(17)35-25)24-29-18-4-2-15(12-19(18)34-24)16-3-5-21(31)28-13-16/h2-5,12-13,26-27H,6-11,14H2,1H3,(H,28,31)(H,30,32)
InChIKeyQMXZGSOPIRBTLB-UHFFFAOYSA-N
MW509.66 g/mol
LogP3.59
Rot. Bonds9

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

3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148067) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-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-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148067
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC Name3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(=O)[nH]c4)cc3s1)CCNC2
InChIInChI=1S/C25H27N5O3S2/c1-33-11-10-26-9-7-22(32)30-25-23(17-6-8-27-14-20(17)35-25)24-29-18-4-2-15(12-19(18)34-24)16-3-5-21(31)28-13-16/h2-5,12-13,26-27H,6-11,14H2,1H3,(H,28,31)(H,30,32)
InChIKeyQMXZGSOPIRBTLB-UHFFFAOYSA-N
XLogP3.59
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-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-[6-(6-oxo-1H-pyridin-3-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-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148067) is 3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-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-[6-(6-oxo-1H-pyridin-3-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-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(=O)[nH]c4)cc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is QMXZGSOPIRBTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-33-11-10-26-9-7-22(32)30-25-23(17-6-8-27-14-20(17)35-25)24-29-18-4-2-15(12-19(18)34-24)16-3-5-21(31)28-13-16/h2-5,12-13,26-27H,6-11,14H2,1H3,(H,28,31)(H,30,32).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 509.66 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-N-[3-[6-(6-oxo-1H-pyridin-3-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).