2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid

C17H22N4O4S — CID 135098986

IUPAC2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid
SMILESO=C(O)CN1CCC[C@]2(CO)CCN(C(=O)c3cn4ccsc4n3)C[C@@H]12
InChIInChI=1S/C17H22N4O4S/c22-11-17-2-1-4-19(10-14(23)24)13(17)9-20(5-3-17)15(25)12-8-21-6-7-26-16(21)18-12/h6-8,13,22H,1-5,9-11H2,(H,23,24)/t13-,17-/m1/s1
InChIKeyKDOGNJPWLLGAGO-CXAGYDPISA-N
MW378.45 g/mol
LogP0.77
Rot. Bonds4

About 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid

2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid (PubChem CID 135098986) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid
PubChem CID135098986
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid
SMILESO=C(O)CN1CCC[C@]2(CO)CCN(C(=O)c3cn4ccsc4n3)C[C@@H]12
InChIInChI=1S/C17H22N4O4S/c22-11-17-2-1-4-19(10-14(23)24)13(17)9-20(5-3-17)15(25)12-8-21-6-7-26-16(21)18-12/h6-8,13,22H,1-5,9-11H2,(H,23,24)/t13-,17-/m1/s1
InChIKeyKDOGNJPWLLGAGO-CXAGYDPISA-N
XLogP0.77
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid with MolForge

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Related Compounds

4-hydroxy-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine-4-carboxylic acid
CID 56865263
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(imidazo[2,1-b][1,3]thiazol-6-yl)methanone
CID 110853655
1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56889059
(5R)-7-(cyclopropylmethyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126435510
imidazo[2,1-b][1,3]thiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853246
1-[[(3R)-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95211600
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 135095838
[1-[1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56870773
(4aS,8aR)-1-(2-aminoethyl)-6-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886159
imidazo[2,1-b][1,3]thiazol-6-yl-[2-(2-methyltetrazol-5-yl)morpholin-4-yl]methanone
CID 157013598
1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
CID 135118824
[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone
CID 169410644

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid?
The IUPAC name of 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid (CID 135098986) is 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid?
The canonical SMILES for 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid is O=C(O)CN1CCC[C@]2(CO)CCN(C(=O)c3cn4ccsc4n3)C[C@@H]12.
What is the InChIKey of 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid?
The InChIKey is KDOGNJPWLLGAGO-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-11-17-2-1-4-19(10-14(23)24)13(17)9-20(5-3-17)15(25)12-8-21-6-7-26-16(21)18-12/h6-8,13,22H,1-5,9-11H2,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid?
2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid has a molecular weight of 378.45 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid is sourced from PubChem (CID 135098986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).