(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C17H23IN2OS — CID 90568446

IUPAC(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1I)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H23IN2OS/c18-16-7-2-1-6-15(16)17(21)20-10-5-11-22-13-14(20)12-19-8-3-4-9-19/h1-2,6-7,14H,3-5,8-13H2
InChIKeyZRPSJXHFJRZGFQ-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.33
Rot. Bonds3

About (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90568446) has the molecular formula C17H23IN2OS and a molecular weight of 430.36 g/mol. Its IUPAC name is (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90568446
Molecular FormulaC17H23IN2OS
Molecular Weight430.36 g/mol
Exact Mass430.06
IUPAC Name(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1I)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H23IN2OS/c18-16-7-2-1-6-15(16)17(21)20-10-5-11-22-13-14(20)12-19-8-3-4-9-19/h1-2,6-7,14H,3-5,8-13H2
InChIKeyZRPSJXHFJRZGFQ-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
(2-phenoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568740
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873
(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568815
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90569206
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90568921
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 90568446) is (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccccc1I)N1CCCSCC1CN1CCCC1.
What is the InChIKey of (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is ZRPSJXHFJRZGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2OS/c18-16-7-2-1-6-15(16)17(21)20-10-5-11-22-13-14(20)12-19-8-3-4-9-19/h1-2,6-7,14H,3-5,8-13H2.
What are the key properties of (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 430.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).