(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H22N4O2S — CID 56894572

IUPAC(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccs1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H22N4O2S/c23-17-4-3-13-11-21(18(24)16-2-1-9-25-16)7-6-15(13)22(17)8-5-14-10-19-12-20-14/h1-2,9-10,12-13,15H,3-8,11H2,(H,19,20)/t13-,15+/m0/s1
InChIKeyRXXYHESPKSOKFB-DZGCQCFKSA-N
MW358.47 g/mol
LogP2.17
Rot. Bonds4

About (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56894572) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56894572
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cccs1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C18H22N4O2S/c23-17-4-3-13-11-21(18(24)16-2-1-9-25-16)7-6-15(13)22(17)8-5-14-10-19-12-20-14/h1-2,9-10,12-13,15H,3-8,11H2,(H,19,20)/t13-,15+/m0/s1
InChIKeyRXXYHESPKSOKFB-DZGCQCFKSA-N
XLogP2.17
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one 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 (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56894572) is (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cccs1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is RXXYHESPKSOKFB-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17-4-3-13-11-21(18(24)16-2-1-9-25-16)7-6-15(13)22(17)8-5-14-10-19-12-20-14/h1-2,9-10,12-13,15H,3-8,11H2,(H,19,20)/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 358.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56894572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).