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

C17H23BrN2OS — CID 71801785

IUPAC(3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H23BrN2OS/c18-15-6-3-5-14(11-15)17(21)20-9-4-10-22-13-16(20)12-19-7-1-2-8-19/h3,5-6,11,16H,1-2,4,7-10,12-13H2
InChIKeyNIFCXUCGSNDETM-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.49
Rot. Bonds3

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

(3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 71801785) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID71801785
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name(3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C17H23BrN2OS/c18-15-6-3-5-14(11-15)17(21)20-9-4-10-22-13-16(20)12-19-7-1-2-8-19/h3,5-6,11,16H,1-2,4,7-10,12-13H2
InChIKeyNIFCXUCGSNDETM-UHFFFAOYSA-N
XLogP3.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 71801785) is (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1cccc(Br)c1)N1CCCSCC1CN1CCCC1.
What is the InChIKey of (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is NIFCXUCGSNDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c18-15-6-3-5-14(11-15)17(21)20-9-4-10-22-13-16(20)12-19-7-1-2-8-19/h3,5-6,11,16H,1-2,4,7-10,12-13H2.
What are the key properties of (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 383.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 71801785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).