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

C27H30N6O3S2 — CID 155148043

IUPACN-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(NC(C)=O)c4)ccc3s1)CCNC2
InChIInChI=1S/C27H30N6O3S2/c1-16(34)31-23-14-18(5-10-30-23)17-3-4-21-20(13-17)32-26(37-21)25-19-6-8-29-15-22(19)38-27(25)33-24(35)7-9-28-11-12-36-2/h3-5,10,13-14,28-29H,6-9,11-12,15H2,1-2H3,(H,33,35)(H,30,31,34)
InChIKeyQZPFDEMBWPKUST-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.26
Rot. Bonds10

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

N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (PubChem CID 155148043) has the molecular formula C27H30N6O3S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
PubChem CID155148043
Molecular FormulaC27H30N6O3S2
Molecular Weight550.71 g/mol
Exact Mass550.18
IUPAC NameN-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide
SMILESCOCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(NC(C)=O)c4)ccc3s1)CCNC2
InChIInChI=1S/C27H30N6O3S2/c1-16(34)31-23-14-18(5-10-30-23)17-3-4-21-20(13-17)32-26(37-21)25-19-6-8-29-15-22(19)38-27(25)33-24(35)7-9-28-11-12-36-2/h3-5,10,13-14,28-29H,6-9,11-12,15H2,1-2H3,(H,33,35)(H,30,31,34)
InChIKeyQZPFDEMBWPKUST-UHFFFAOYSA-N
XLogP4.26
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide (CID 155148043) is N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide.
What is the SMILES notation for N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The canonical SMILES for N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(NC(C)=O)c4)ccc3s1)CCNC2.
What is the InChIKey of N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
The InChIKey is QZPFDEMBWPKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S2/c1-16(34)31-23-14-18(5-10-30-23)17-3-4-21-20(13-17)32-26(37-21)25-19-6-8-29-15-22(19)38-27(25)33-24(35)7-9-28-11-12-36-2/h3-5,10,13-14,28-29H,6-9,11-12,15H2,1-2H3,(H,33,35)(H,30,31,34).
What are the key properties of N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide?
N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide has a molecular weight of 550.71 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-acetamido-4-pyridinyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide is sourced from PubChem (CID 155148043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).