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

C21H25FN4O2S2 — CID 155148098

IUPACN-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@@H]2C
InChIInChI=1S/C21H25FN4O2S2/c1-12-19-14(5-8-24-12)18(20-25-15-11-13(22)3-4-16(15)29-20)21(30-19)26-17(27)6-7-23-9-10-28-2/h3-4,11-12,23-24H,5-10H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyPUPGWPJBZVVMET-GFCCVEGCSA-N
MW448.59 g/mol
LogP3.94
Rot. Bonds8

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

N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155148098) has the molecular formula C21H25FN4O2S2 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155148098
Molecular FormulaC21H25FN4O2S2
Molecular Weight448.59 g/mol
Exact Mass448.14
IUPAC NameN-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@@H]2C
InChIInChI=1S/C21H25FN4O2S2/c1-12-19-14(5-8-24-12)18(20-25-15-11-13(22)3-4-16(15)29-20)21(30-19)26-17(27)6-7-23-9-10-28-2/h3-4,11-12,23-24H,5-10H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyPUPGWPJBZVVMET-GFCCVEGCSA-N
XLogP3.94
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155148098) is N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@@H]2C.
What is the InChIKey of N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is PUPGWPJBZVVMET-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25FN4O2S2/c1-12-19-14(5-8-24-12)18(20-25-15-11-13(22)3-4-16(15)29-20)21(30-19)26-17(27)6-7-23-9-10-28-2/h3-4,11-12,23-24H,5-10H2,1-2H3,(H,26,27)/t12-/m1/s1.
What are the key properties of N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 448.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155148098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).