4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide

C18H21N5O3S — CID 110122876

IUPAC4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
SMILESCc1nnsc1CNC(=O)c1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C18H21N5O3S/c1-10-14(27-23-22-10)9-19-16(24)12-6-4-11(5-7-12)15-13-3-2-8-26-17(13)21-18(25)20-15/h4-7,13,15,17H,2-3,8-9H2,1H3,(H,19,24)(H2,20,21,25)/t13-,15-,17-/m0/s1
InChIKeyZFFYRQFYNBTEKT-QRTARXTBSA-N
MW387.47 g/mol
LogP1.88
Rot. Bonds4

About 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide

4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide (PubChem CID 110122876) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
PubChem CID110122876
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
SMILESCc1nnsc1CNC(=O)c1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C18H21N5O3S/c1-10-14(27-23-22-10)9-19-16(24)12-6-4-11(5-7-12)15-13-3-2-8-26-17(13)21-18(25)20-15/h4-7,13,15,17H,2-3,8-9H2,1H3,(H,19,24)(H2,20,21,25)/t13-,15-,17-/m0/s1
InChIKeyZFFYRQFYNBTEKT-QRTARXTBSA-N
XLogP1.88
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide with MolForge

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Related Compounds

3-[[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]benzoyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 110122880
N-[3-[[4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methylamino]-3-oxopropyl]pyridine-3-carboxamide
CID 110122795
4-(ethylsulfonylamino)-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
CID 135109147
N-[[3-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
CID 110122829
4-[1-(2-methoxyacetyl)piperidin-4-yl]oxy-N-[(4-methylthiadiazol-5-yl)methyl]benzamide
CID 72885997
N-[(4-methylthiadiazol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 65199521
2-[methyl-[(4-methylthiadiazol-5-yl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 91843147
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
1-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-3-[(4-methylthiadiazol-5-yl)methyl]urea
CID 138011695
2-chloro-N-[(4-methylthiadiazol-5-yl)methyl]propanamide
CID 131066900
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 86825645
4-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]thiadiazole-5-carboxamide
CID 100749423

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide?
The IUPAC name of 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide (CID 110122876) is 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide.
What is the SMILES notation for 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide?
The canonical SMILES for 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide is Cc1nnsc1CNC(=O)c1ccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide?
The InChIKey is ZFFYRQFYNBTEKT-QRTARXTBSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-10-14(27-23-22-10)9-19-16(24)12-6-4-11(5-7-12)15-13-3-2-8-26-17(13)21-18(25)20-15/h4-7,13,15,17H,2-3,8-9H2,1H3,(H,19,24)(H2,20,21,25)/t13-,15-,17-/m0/s1.
What are the key properties of 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide?
4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide has a molecular weight of 387.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-4-yl]-N-[(4-methylthiadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 110122876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).