[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone

C17H23N3O4S — CID 90569198

IUPAC[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C17H23N3O4S/c21-17(15-4-1-2-5-16(15)20(22)23)19-6-3-11-25-13-14(19)12-18-7-9-24-10-8-18/h1-2,4-5,14H,3,6-13H2
InChIKeyIGEVNSKCFQNQBU-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.87
Rot. Bonds4

About [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone (PubChem CID 90569198) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
PubChem CID90569198
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C17H23N3O4S/c21-17(15-4-1-2-5-16(15)20(22)23)19-6-3-11-25-13-14(19)12-18-7-9-24-10-8-18/h1-2,4-5,14H,3,6-13H2
InChIKeyIGEVNSKCFQNQBU-UHFFFAOYSA-N
XLogP1.87
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
(2-bromophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568806
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
3-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]-1H-pyridazin-6-one
CID 90569112
(3S)-N-(2-fluorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105395
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
3-(benzenesulfonyl)-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 71801888

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone (CID 90569198) is [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCSCC1CN1CCOCC1.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone?
The InChIKey is IGEVNSKCFQNQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-17(15-4-1-2-5-16(15)20(22)23)19-6-3-11-25-13-14(19)12-18-7-9-24-10-8-18/h1-2,4-5,14H,3,6-13H2.
What are the key properties of [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone?
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone has a molecular weight of 365.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 90569198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).