N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C20H31N3O2S — CID 71801817

IUPACN-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCSCC2CN2CCCC2)cc1
InChIInChI=1S/C20H31N3O2S/c1-25-19-7-5-17(6-8-19)9-10-21-20(24)23-13-4-14-26-16-18(23)15-22-11-2-3-12-22/h5-8,18H,2-4,9-16H2,1H3,(H,21,24)
InChIKeyAXXSQBYPCADCLQ-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.85
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 71801817) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID71801817
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCSCC2CN2CCCC2)cc1
InChIInChI=1S/C20H31N3O2S/c1-25-19-7-5-17(6-8-19)9-10-21-20(24)23-13-4-14-26-16-18(23)15-22-11-2-3-12-22/h5-8,18H,2-4,9-16H2,1H3,(H,21,24)
InChIKeyAXXSQBYPCADCLQ-UHFFFAOYSA-N
XLogP2.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105385
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
2-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 111427687
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90568255
4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 55913020
1-(3-methoxyphenyl)-4-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90568515
(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
N-[4-(4-methoxyphenyl)butyl]pyrrolidine-1-carboxamide
CID 75377861
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
4-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103421

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 71801817) is N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is COc1ccc(CCNC(=O)N2CCCSCC2CN2CCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is AXXSQBYPCADCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-25-19-7-5-17(6-8-19)9-10-21-20(24)23-13-4-14-26-16-18(23)15-22-11-2-3-12-22/h5-8,18H,2-4,9-16H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 71801817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).