[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone

C19H22N4O3S — CID 97440980

IUPAC[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C19H22N4O3S/c24-19(16-4-2-8-21-12-16)22-9-5-17-14-23(13-15-3-1-7-20-11-15)27(25,26)18(17)6-10-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2/t17-,18-/m1/s1
InChIKeyABODAMNASKPTLB-QZTJIDSGSA-N
MW386.48 g/mol
LogP1.54
Rot. Bonds3

About [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone

[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone (PubChem CID 97440980) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
PubChem CID97440980
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1
InChIInChI=1S/C19H22N4O3S/c24-19(16-4-2-8-21-12-16)22-9-5-17-14-23(13-15-3-1-7-20-11-15)27(25,26)18(17)6-10-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2/t17-,18-/m1/s1
InChIKeyABODAMNASKPTLB-QZTJIDSGSA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 124824669
(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 155902757
[(3aR,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856342
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97440903
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-chlorophenyl)methanone
CID 155875938
[(3aS,8aR)-2-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(1H-pyrazol-5-yl)methanone
CID 134689583
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[(3aR,8aR)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-cyclopropylmethanone
CID 155876410
[(3aR,8aR)-1,1-dioxo-2-(2-phenylethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(3-methoxyphenyl)methanone
CID 97441001
pyridin-3-yl-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 53185338
[(3aS,8aS)-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-(oxolan-2-yl)methanone
CID 133136866

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone (CID 97440980) is [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1.
What is the InChIKey of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
The InChIKey is ABODAMNASKPTLB-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-19(16-4-2-8-21-12-16)22-9-5-17-14-23(13-15-3-1-7-20-11-15)27(25,26)18(17)6-10-22/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2/t17-,18-/m1/s1.
What are the key properties of [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone?
[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone has a molecular weight of 386.48 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97440980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).