N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

C18H27N3O2S — CID 71801901

IUPACN-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H27N3O2S/c22-18(19-13-16-5-2-1-3-6-16)21-7-4-12-24-15-17(21)14-20-8-10-23-11-9-20/h1-3,5-6,17H,4,7-15H2,(H,19,22)
InChIKeyFUNQJWXVXOZCAU-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.04
Rot. Bonds4

About N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide

N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 71801901) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID71801901
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H27N3O2S/c22-18(19-13-16-5-2-1-3-6-16)21-7-4-12-24-15-17(21)14-20-8-10-23-11-9-20/h1-3,5-6,17H,4,7-15H2,(H,19,22)
InChIKeyFUNQJWXVXOZCAU-UHFFFAOYSA-N
XLogP2.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzylmorpholine-4-carboxamide
CID 760018
methyl (2S)-2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 663624
2-(morpholin-4-ylmethyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 124042352
1-(4-Fluorobenzyl)-3-(2-morpholino-2-(thiophen-3-yl)ethyl)urea
CID 44025379
1-[(4-Fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53532634
1-[(4-Fluorophenyl)methyl]-1-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 53535086
3-((dimethylamino)methyl)-N-(4-fluorobenzyl)-1,4-thiazepane-4-carboxamide
CID 71801753
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511332
4-benzyl-N-(3-methylsulfanylpropyl)piperazine-1-carboxamide
CID 172437883
1-Cyclohexyl-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)urea
CID 4330680
1-(2-Morpholino-2-(thiophen-3-yl)ethyl)-3-(3-phenylpropyl)urea
CID 44025374

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 71801901) is N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(NCc1ccccc1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is FUNQJWXVXOZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-18(19-13-16-5-2-1-3-6-16)21-7-4-12-24-15-17(21)14-20-8-10-23-11-9-20/h1-3,5-6,17H,4,7-15H2,(H,19,22).
What are the key properties of N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 71801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).