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

C20H31N3O3S — CID 97105385

IUPAC(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-25-19-5-3-17(4-6-19)7-8-21-20(24)23-9-2-14-27-16-18(23)15-22-10-12-26-13-11-22/h3-6,18H,2,7-16H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyHPKWRHVUAZAMKW-SFHVURJKSA-N
MW393.55 g/mol
LogP2.09
Rot. Bonds6

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

(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 97105385) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID97105385
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-25-19-5-3-17(4-6-19)7-8-21-20(24)23-9-2-14-27-16-18(23)15-22-10-12-26-13-11-22/h3-6,18H,2,7-16H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyHPKWRHVUAZAMKW-SFHVURJKSA-N
XLogP2.09
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 71801817
2-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 111427687
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 60503369
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90568255
1-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 97105362
ethyl (3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxylate
CID 97041197
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-4-ylamino)acetamide;hydrochloride
CID 43842037

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 97105385) is (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is COc1ccc(CCNC(=O)N2CCCSC[C@@H]2CN2CCOCC2)cc1.
What is the InChIKey of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is HPKWRHVUAZAMKW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-25-19-5-3-17(4-6-19)7-8-21-20(24)23-9-2-14-27-16-18(23)15-22-10-12-26-13-11-22/h3-6,18H,2,7-16H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 97105385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).