[(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

C22H25ClN2O4S — CID 155875938

IUPAC[(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
SMILESCOc1cccc(CN2C[C@H]3CCN(C(=O)c4cccc(Cl)c4)CC[C@H]3S2(=O)=O)c1
InChIInChI=1S/C22H25ClN2O4S/c1-29-20-7-2-4-16(12-20)14-25-15-18-8-10-24(11-9-21(18)30(25,27)28)22(26)17-5-3-6-19(23)13-17/h2-7,12-13,18,21H,8-11,14-15H2,1H3/t18-,21-/m1/s1
InChIKeyPRGYACUSWYHBTK-WIYYLYMNSA-N
MW448.97 g/mol
LogP3.41
Rot. Bonds4

About [(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

[(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 (PubChem CID 155875938) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155875938
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name[(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
SMILESCOc1cccc(CN2C[C@H]3CCN(C(=O)c4cccc(Cl)c4)CC[C@H]3S2(=O)=O)c1
InChIInChI=1S/C22H25ClN2O4S/c1-29-20-7-2-4-16(12-20)14-25-15-18-8-10-24(11-9-21(18)30(25,27)28)22(26)17-5-3-6-19(23)13-17/h2-7,12-13,18,21H,8-11,14-15H2,1H3/t18-,21-/m1/s1
InChIKeyPRGYACUSWYHBTK-WIYYLYMNSA-N
XLogP3.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(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]-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
[(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
(3aS,8aS)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125239423
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177
[(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
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(3aR,8aR)-N-cyclopentyl-2-[2-(3-methoxyphenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 97441023
(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 124796345
[(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
(3aS,8aR)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125237883

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc(CN2C[C@H]3CCN(C(=O)c4cccc(Cl)c4)CC[C@H]3S2(=O)=O)c1.
What is the InChIKey of [(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?
The InChIKey is PRGYACUSWYHBTK-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-29-20-7-2-4-16(12-20)14-25-15-18-8-10-24(11-9-21(18)30(25,27)28)22(26)17-5-3-6-19(23)13-17/h2-7,12-13,18,21H,8-11,14-15H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.97 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).