N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide

C19H25N3O4S — CID 11867119

IUPACN-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCC[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(SC)cc3OC)CCN2C1=O
InChIInChI=1S/C19H25N3O4S/c1-4-14-19(25)22-8-7-11(9-15(22)18(24)21-14)20-17(23)13-6-5-12(27-3)10-16(13)26-2/h5-6,10-11,14-15H,4,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-,15-/m0/s1
InChIKeyLNYJRJIXJKUQKT-CQDKDKBSSA-N
MW391.49 g/mol
LogP1.41
Rot. Bonds5

About N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide

N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide (PubChem CID 11867119) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
PubChem CID11867119
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
SMILESCC[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(SC)cc3OC)CCN2C1=O
InChIInChI=1S/C19H25N3O4S/c1-4-14-19(25)22-8-7-11(9-15(22)18(24)21-14)20-17(23)13-6-5-12(27-3)10-16(13)26-2/h5-6,10-11,14-15H,4,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-,15-/m0/s1
InChIKeyLNYJRJIXJKUQKT-CQDKDKBSSA-N
XLogP1.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide with MolForge

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Related Compounds

N-[(3S,8S,9aS)-3-[(4-fluorophenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051109
N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051137
N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7050337
(2S)-N-[(3S,8R,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxypropanamide
CID 162806851
2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
CID 163165483
2-methoxy-4-methylsulfanyl-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 43926556
methyl N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126460614
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674
2-methoxy-4-methylsulfanyl-N-propylbenzamide
CID 2271058
N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide
CID 3771684
N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 4690345
2-methoxy-N-[[3-[[(2-methoxy-4-methylsulfanylbenzoyl)amino]methyl]cyclohexyl]methyl]-4-methylsulfanylbenzamide
CID 3134403

Frequently Asked Questions

What is the IUPAC name of N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
The IUPAC name of N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide (CID 11867119) is N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide is CC[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(SC)cc3OC)CCN2C1=O.
What is the InChIKey of N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
The InChIKey is LNYJRJIXJKUQKT-CQDKDKBSSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-14-19(25)22-8-7-11(9-15(22)18(24)21-14)20-17(23)13-6-5-12(27-3)10-16(13)26-2/h5-6,10-11,14-15H,4,7-9H2,1-3H3,(H,20,23)(H,21,24)/t11-,14-,15-/m0/s1.
What are the key properties of N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide?
N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide has a molecular weight of 391.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide is sourced from PubChem (CID 11867119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).