1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C22H31N3O3S — CID 90568515

IUPAC1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCCSCC3CN3CCCC3)CC2=O)c1
InChIInChI=1S/C22H31N3O3S/c1-28-20-7-4-6-18(13-20)25-14-17(12-21(25)26)22(27)24-10-5-11-29-16-19(24)15-23-8-2-3-9-23/h4,6-7,13,17,19H,2-3,5,8-12,14-16H2,1H3
InChIKeySVSCNTYSMWDUIE-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.48
Rot. Bonds5

About 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90568515) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90568515
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESCOc1cccc(N2CC(C(=O)N3CCCSCC3CN3CCCC3)CC2=O)c1
InChIInChI=1S/C22H31N3O3S/c1-28-20-7-4-6-18(13-20)25-14-17(12-21(25)26)22(27)24-10-5-11-29-16-19(24)15-23-8-2-3-9-23/h4,6-7,13,17,19H,2-3,5,8-12,14-16H2,1H3
InChIKeySVSCNTYSMWDUIE-UHFFFAOYSA-N
XLogP2.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568519
1-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 46557998
1-(3-methoxyphenyl)-4-(2-phenyl-1,3-thiazolidine-3-carbonyl)pyrrolidin-2-one
CID 122329174
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
1-(4-chlorophenyl)-4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568181
(4R)-1-(4-methoxyphenyl)-4-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 92596147
4-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 122328997
4-(2-benzyl-4-cyclopropylpiperazine-1-carbonyl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 90567182
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 46957915
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568719

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90568515) is 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is COc1cccc(N2CC(C(=O)N3CCCSCC3CN3CCCC3)CC2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is SVSCNTYSMWDUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-28-20-7-4-6-18(13-20)25-14-17(12-21(25)26)22(27)24-10-5-11-29-16-19(24)15-23-8-2-3-9-23/h4,6-7,13,17,19H,2-3,5,8-12,14-16H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 417.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90568515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).