(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

C22H33N3O4S — CID 97441023

IUPAC(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
SMILESCOc1cccc(CCN2C[C@H]3CCN(C(=O)NC4CCCC4)CC[C@H]3S2(=O)=O)c1
InChIInChI=1S/C22H33N3O4S/c1-29-20-8-4-5-17(15-20)9-14-25-16-18-10-12-24(13-11-21(18)30(25,27)28)22(26)23-19-6-2-3-7-19/h4-5,8,15,18-19,21H,2-3,6-7,9-14,16H2,1H3,(H,23,26)/t18-,21-/m1/s1
InChIKeyNWSLKLNHIRAQDI-WIYYLYMNSA-N
MW435.59 g/mol
LogP2.62
Rot. Bonds5

About (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

(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 (PubChem CID 97441023) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97441023
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(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
SMILESCOc1cccc(CCN2C[C@H]3CCN(C(=O)NC4CCCC4)CC[C@H]3S2(=O)=O)c1
InChIInChI=1S/C22H33N3O4S/c1-29-20-8-4-5-17(15-20)9-14-25-16-18-10-12-24(13-11-21(18)30(25,27)28)22(26)23-19-6-2-3-7-19/h4-5,8,15,18-19,21H,2-3,6-7,9-14,16H2,1H3,(H,23,26)/t18-,21-/m1/s1
InChIKeyNWSLKLNHIRAQDI-WIYYLYMNSA-N
XLogP2.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
[(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)-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
N-cyclopentyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811015
[(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
[(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
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
N-cyclohexyl-3-[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 95811596
4-[1-[3-(3-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921363
methyl 4-[3-(3-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 110821761

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CCN2C[C@H]3CCN(C(=O)NC4CCCC4)CC[C@H]3S2(=O)=O)c1.
What is the InChIKey of (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?
The InChIKey is NWSLKLNHIRAQDI-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-29-20-8-4-5-17(15-20)9-14-25-16-18-10-12-24(13-11-21(18)30(25,27)28)22(26)23-19-6-2-3-7-19/h4-5,8,15,18-19,21H,2-3,6-7,9-14,16H2,1H3,(H,23,26)/t18-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.59 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97441023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).