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

C31H35N5O4S2 — CID 155148062

IUPAC3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3s1)CCNC2
InChIInChI=1S/C31H35N5O4S2/c1-39-15-12-32-11-9-27(37)35-30-28(23-8-10-33-19-26(23)42-30)29-34-24-18-22(6-7-25(24)41-29)20-2-4-21(5-3-20)31(38)36-13-16-40-17-14-36/h2-7,18,32-33H,8-17,19H2,1H3,(H,35,37)
InChIKeyFVVILKQMYNDBRB-UHFFFAOYSA-N
MW605.79 g/mol
LogP4.37
Rot. Bonds10

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

3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148062) has the molecular formula C31H35N5O4S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148062
Molecular FormulaC31H35N5O4S2
Molecular Weight605.79 g/mol
Exact Mass605.21
IUPAC Name3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3s1)CCNC2
InChIInChI=1S/C31H35N5O4S2/c1-39-15-12-32-11-9-27(37)35-30-28(23-8-10-33-19-26(23)42-30)29-34-24-18-22(6-7-25(24)41-29)20-2-4-21(5-3-20)31(38)36-13-16-40-17-14-36/h2-7,18,32-33H,8-17,19H2,1H3,(H,35,37)
InChIKeyFVVILKQMYNDBRB-UHFFFAOYSA-N
XLogP4.37
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.79
LogP ≤ 54.37
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-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148062) is 3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3s1)CCNC2.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is FVVILKQMYNDBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S2/c1-39-15-12-32-11-9-27(37)35-30-28(23-8-10-33-19-26(23)42-30)29-34-24-18-22(6-7-25(24)41-29)20-2-4-21(5-3-20)31(38)36-13-16-40-17-14-36/h2-7,18,32-33H,8-17,19H2,1H3,(H,35,37).
What are the key properties of 3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide?
3-(2-methoxyethylamino)-N-[3-[5-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 605.79 g/mol, XLogP of 4.37, 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-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 155148062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).