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

C26H29N5O2S2 — CID 155148064

IUPAC3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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)CCN[C@H]2C
InChIInChI=1S/C26H29N5O2S2/c1-16-24-19(7-12-29-16)23(26(35-24)31-22(32)8-11-28-13-14-33-2)25-30-20-15-18(3-4-21(20)34-25)17-5-9-27-10-6-17/h3-6,9-10,15-16,28-29H,7-8,11-14H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKeyDTHJJJSMJUGSKT-INIZCTEOSA-N
MW507.69 g/mol
LogP4.86
Rot. Bonds9

About 3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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-[(7S)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 155148064) has the molecular formula C26H29N5O2S2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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-[(7S)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID155148064
Molecular FormulaC26H29N5O2S2
Molecular Weight507.69 g/mol
Exact Mass507.18
IUPAC Name3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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)CCN[C@H]2C
InChIInChI=1S/C26H29N5O2S2/c1-16-24-19(7-12-29-16)23(26(35-24)31-22(32)8-11-28-13-14-33-2)25-30-20-15-18(3-4-21(20)34-25)17-5-9-27-10-6-17/h3-6,9-10,15-16,28-29H,7-8,11-14H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKeyDTHJJJSMJUGSKT-INIZCTEOSA-N
XLogP4.86
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.69
LogP ≤ 54.86
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-[(7S)-7-methyl-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-[(7S)-7-methyl-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-[(7S)-7-methyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide (CID 155148064) is 3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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-[(7S)-7-methyl-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-[(7S)-7-methyl-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)CCN[C@H]2C.
What is the InChIKey of 3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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 DTHJJJSMJUGSKT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N5O2S2/c1-16-24-19(7-12-29-16)23(26(35-24)31-22(32)8-11-28-13-14-33-2)25-30-20-15-18(3-4-21(20)34-25)17-5-9-27-10-6-17/h3-6,9-10,15-16,28-29H,7-8,11-14H2,1-2H3,(H,31,32)/t16-/m0/s1.
What are the key properties of 3-(2-methoxyethylamino)-N-[(7S)-7-methyl-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-[(7S)-7-methyl-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 507.69 g/mol, XLogP of 4.86, 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-[(7S)-7-methyl-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 155148064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).